Mrv0541 12051311532D 36 39 0 0 0 0 999 V2000 3.8583 -6.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2833 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.1750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5708 -5.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0000 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8542 -7.2208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2792 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -7.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8042 -4.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4375 -7.2208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4375 -6.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3000 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -7.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -4.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -7.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -5.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -8.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -8.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -6.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -5.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 10 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 1 23 1 1 0 0 0 24 18 1 0 0 0 0 11 25 1 1 0 0 0 3 26 1 1 0 0 0 12 27 1 6 0 0 0 9 28 1 6 0 0 0 29 30 1 0 0 0 0 20 30 1 6 0 0 0 31 24 1 0 0 0 0 32 24 1 0 0 0 0 5 33 1 6 0 0 0 6 34 1 6 0 0 0 4 35 1 6 0 0 0 10 36 1 6 0 0 0 7 14 1 0 0 0 0 11 12 1 0 0 0 0 5 3 1 0 0 0 0 10 17 1 0 0 0 0 M END > CHEBI:67584 > fruticoside A > A 3β-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2α,3β,4α,5α stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. > 3 > 4alpha-methyl-2alpha,3beta,21-trihydroxy-5alpha-ergost-7,24(28)-diene > (2alpha,3beta,4alpha,5alpha)-4-methylergosta-7,24(28)-diene-2,3,21-triol > C29H48O3 > 444.68960 > 444.36035 > 0 > CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1 > OJCFPYLTKWNLCE-CBUQHMQYSA-N > 21553368 > 21428418 $$$$