ID: ALA5285127

Max Phase: Preclinical

Molecular Formula: C25H30O13

Molecular Weight: 538.50

Representations

Canonical SMILES:  C/C=C1\C2CC(=O)OC[C@@H](c3ccc(O)c(O)c3)OC[C@H]3O[C@@H](O[C@@H]1OC=C2C(=O)OC)[C@H](O)[C@@H](O)[C@@H]3O

Standard InChI:  InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13?,17-,18+,20+,21-,22+,24-,25-/m0/s1

Standard InChI Key:  QVUZRUJONIJRDT-IEYFBXSNSA-N

Molecule Features

Natural Product: No

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: 538.50

Molecular Weight (Monoisotopic): 538.1686

AlogP: -0.10

#Rotatable Bonds: 2

Polar Surface Area: 190.67

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 0.35

CX LogD: 0.35

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 1.78

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