ID: ALA5284439

Max Phase: Preclinical

Molecular Formula: C21H26O7

Molecular Weight: 390.43

Representations

Canonical SMILES:  COc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)C/C=C/C(C)(C)OO

Standard InChI:  InChI=1S/C21H26O7/c1-14(7-6-11-21(2,3)28-23)10-12-26-19-16(24-4)13-15-8-9-17(22)27-18(15)20(19)25-5/h6,8-11,13,23H,7,12H2,1-5H3/b11-6+,14-10+

Standard InChI Key:  BZZXVPRMSSDNIO-PPGMXFKZSA-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: 390.43

Molecular Weight (Monoisotopic): 390.1679

AlogP: 4.35

#Rotatable Bonds: 9

Polar Surface Area: 87.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: 2.20

References

1. Nhoek P, Ahn S, Pel P, Kim YM, Huh J, Kim HW, Noh M, Chin YW..  (2023)  Alkaloids and Coumarins with Adiponectin-Secretion-Promoting Activities from the Leaves of Orixa japonica.,  86  (1.0): [PMID:36529937] [10.1021/acs.jnatprod.2c00844]

Source

Source(1):

• Scientific Literature