ID: ALA5280198

Max Phase: Preclinical

Molecular Formula: C32H38O15

Molecular Weight: 662.64

Representations

Canonical SMILES:  CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12

Standard InChI:  InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24-,25+,26+,30+,31-,32-/m0/s1

Standard InChI Key:  FWINXQRXURMYOG-RTXMGSRZSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 662.64

Molecular Weight (Monoisotopic): 662.2211

AlogP: 0.12

#Rotatable Bonds: 8

Polar Surface Area: 249.20

Molecular Species: ACID

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.21

CX Basic pKa:

CX LogP: 1.16

CX LogD: -0.14

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: 2.38

References

1. Bi Y, Wang X, Han L, Tian Y, Bo T, Li C, Shi B, Gui C, Zhang Y..  (2023)  Selective Inhibition of Organic Cation Transporter 1 by Benzoylpaeoniflorin Attenuates Hepatic Lipid Accumulation through AMPK Activation.,  86  (1.0): [PMID:36563333] [10.1021/acs.jnatprod.2c00927]

Source

Source(1):

• Scientific Literature