Molecule ID: 10411554

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

Description: The molecule is a member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it 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 dihydrochalcones, a polyphenol and a member of xanthenes.

SMILES: O=C(CCc1ccccc1)c1c(O)c(Cc2ccccc2O)c(O)c2c1Oc1ccccc1C2

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][Ring1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]

InChI: InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 6.4