Marvin  11011213342D          

 23 25  0  0  0  0            999 V2000
    4.6152   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -5.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -5.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819   -4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896   -6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631   -7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -7.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -8.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -7.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -8.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -8.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -9.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -8.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -6.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 10 12  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
  3  4  2  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2  3  1  0  0  0  0
  6 22  1  0  0  0  0
 10 11  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <ID>
CHEBI:65410

> <NAME>
anolignan A

> <DEFINITION>
A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme.

> <STAR>
3

> <SYNONYM>
2-(2',4'-dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)- 1,3-butadiene

> <IUPAC_NAME>
4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl]benzene-1,3-diol

> <FORMULA>
C19H18O4

> <MASS>
310.34380

> <MONOISOTOPIC_MASS>
310.12051

> <CHARGE>
0

> <SMILES>
Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1

> <INCHI>
InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2

> <INCHIKEY>
HFSAUGRJONZEDN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
158081-97-1

> <REAXYS_REGISTRY_NUMBER>
8578143

> <CHEMIDPLUS>
158081-97-1

> <PUBMED_CITATION>
11777463; 7525878

$$$$