Molecule ID: 25231270

IUPAC Name: (1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol

Description: The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.

SMILES: CC1(C)CCc2c(c(O)cc3c2[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)O1

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

InChI: InChI=1S/C21H20O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h5-7,12,20,22H,3-4,8-9H2,1-2H3/t12-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 3.4