Marvin 07301316252D 100109 0 0 0 0 999 V2000 3.6819 -17.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -18.1145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3953 -18.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -16.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -17.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1092 -18.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -18.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -18.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 -16.8737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5365 -17.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5515 -15.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -16.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -16.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2568 -16.8898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0387 -17.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 -16.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0597 -15.8176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9665 -18.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -16.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 -16.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 -15.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 -17.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 -17.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7614 -15.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 -14.9874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2510 -18.1149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2492 -17.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -16.8731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8238 -17.2849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8221 -18.1123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5342 -18.5277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5329 -19.3541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -16.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -18.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -16.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -15.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6273 -14.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -14.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 -13.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -14.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -14.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -15.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -14.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -15.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 -16.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7608 -14.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 -13.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4193 -12.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6925 -12.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1157 -12.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0817 -11.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8463 -12.6852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5428 -12.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8843 -13.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1839 -13.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0780 -16.0852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0655 -15.2604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3451 -14.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7732 -14.8390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4936 -15.2386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2014 -14.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5100 -16.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7984 -16.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3325 -14.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6069 -13.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0415 -13.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -14.8066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5478 -14.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -13.5876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8442 -13.1663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1295 -13.5739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1193 -14.3989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5832 -13.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -13.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 -13.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -14.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -12.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -11.9415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2689 -12.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -11.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9912 -11.1332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2828 -10.7148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5643 -11.1191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8551 -10.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -10.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -9.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -13.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7755 -11.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7416 -10.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5035 -11.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4355 -9.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3981 -8.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6696 -8.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9736 -9.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -9.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0922 -8.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6346 -7.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3279 -7.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8239 -8.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 25 1 0 0 0 0 10 14 1 0 0 0 0 26 18 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 47 55 1 0 0 0 0 26 27 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 59 46 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 56 63 1 0 0 0 0 28 29 1 0 0 0 0 58 64 1 0 0 0 0 29 30 1 0 0 0 0 64 65 2 0 0 0 0 30 31 1 0 0 0 0 64 66 1 0 0 0 0 56 45 1 1 0 0 0 2 3 1 0 0 0 0 5 9 1 0 0 0 0 67 36 1 1 0 0 0 67 68 1 0 0 0 0 31 32 1 6 0 0 0 6 7 2 0 0 0 0 29 33 1 6 0 0 0 14 15 1 0 0 0 0 30 34 1 1 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 15 16 1 0 0 0 0 71 73 1 1 0 0 0 28 35 1 1 0 0 0 69 74 1 1 0 0 0 16 17 1 0 0 0 0 74 75 1 0 0 0 0 35 36 1 0 0 0 0 72 76 1 6 0 0 0 17 13 1 0 0 0 0 70 77 1 6 0 0 0 25 37 1 6 0 0 0 78 77 1 1 0 0 0 78 79 1 0 0 0 0 7 8 1 0 0 0 0 25 38 1 0 0 0 0 2 18 1 1 0 0 0 38 39 2 0 0 0 0 8 10 1 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 38 40 1 0 0 0 0 5 19 1 1 0 0 0 83 84 1 6 0 0 0 40 41 1 0 0 0 0 81 85 1 6 0 0 0 9 10 1 0 0 0 0 82 86 1 1 0 0 0 41 42 1 0 0 0 0 80 87 1 1 0 0 0 10 20 1 1 0 0 0 87 88 1 0 0 0 0 42 43 1 0 0 0 0 51 89 1 0 0 0 0 3 6 1 0 0 0 0 89 90 1 0 0 0 0 42 44 1 0 0 0 0 89 91 2 0 0 0 0 13 21 1 1 0 0 0 90 92 2 0 0 0 0 16 45 1 1 0 0 0 92 93 1 0 0 0 0 5 4 1 0 0 0 0 93 94 2 0 0 0 0 9 22 1 6 0 0 0 94 95 1 0 0 0 0 5 6 1 0 0 0 0 95 96 2 0 0 0 0 96 90 1 0 0 0 0 14 23 1 6 0 0 0 93 97 1 0 0 0 0 94 98 1 0 0 0 0 17 24 1 6 0 0 0 98 99 1 0 0 0 0 9 12 1 0 0 0 0 97100 1 0 0 0 0 M END > CHEBI:65627 > 3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alphahydroxy-16beta-[(O-(3-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one > A steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. > 3 > (3beta,16beta,20R)-16-({2-O-acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside > C66H100O31 > 1389.48160 > 1388.62486 > 0 > [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](OC(=O)c4ccc(OC)c(OC)c4)[C@H]3O)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)55(38(72)25-87-63)96-60-53(81)54(37(71)24-86-60)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-61-50(78)48(76)46(74)43(93-61)26-88-59-52(80)49(77)56(42(23-68)92-59)97-62-51(79)47(75)45(73)41(22-67)91-62/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,59+,60-,61+,62-,63-,64-,65-,66+/m0/s1 > UJEXDLZOPXHXKV-KFZCPWQCSA-N > 12398536 $$$$