Molecule ID: 10096070

IUPAC Name: 1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one

Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.

SMILES: O=C(CCc1ccccc1)c1c(O)c(Cc2ccccc2O)c(O)c2c(=O)c3ccccc3oc12

SELFIES: [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch2][=Ring1][O]

InChI: InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 6.5