ID: ALA5266163

Max Phase: Preclinical

Molecular Formula: C44H70O16

Molecular Weight: 855.03

Representations

Canonical SMILES:  C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1

Standard InChI Key:  FHKHGNFKBPFJCB-LYLKFOBISA-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: 855.03

Molecular Weight (Monoisotopic): 854.4664

AlogP: 0.85

#Rotatable Bonds: 6

Polar Surface Area: 235.68

Molecular Species: NEUTRAL

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.17

Np Likeness Score: 2.54

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