Molecule ID: 24755351

IUPAC Name: (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-1-(2-hydroxypropan-2-yl)-6a-methyl-4-methylidene-7-(2-methylpropyl)-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde

Description: The molecule is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ether, a member of benzaldehydes and a member of resorcinols.

SMILES: C=C1CC[C@@H](C(C)(C)O)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O

SELFIES: [C][=C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@H1][C@@H1][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Ring1][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@][Ring2][Ring1][P][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C28H38O7/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)35-25-21-18(26(4,5)33)8-7-15(3)28(21,34)10-9-27(19,25)6/h12-14,18-19,21,25,31-34H,3,7-11H2,1-2,4-6H3/t18-,19-,21+,25+,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 4.4