ID: ALA3924771

Max Phase: Preclinical

Molecular Formula: C35H32O10

Molecular Weight: 612.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C(=O)Cc1c(OC)c(C)cc2oc3cccc(OC)c3c(=O)c12

Standard InChI:  InChI=1S/C35H32O10/c1-17-14-20(36)28(33(39)30-22(40-3)10-8-11-23(30)41-4)29(35(17)44-7)21(37)16-19-27-26(15-18(2)34(19)43-6)45-25-13-9-12-24(42-5)31(25)32(27)38/h8-15,36H,16H2,1-7H3

Standard InChI Key:  REPPGBVYRDUVQD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 612.63

Molecular Weight (Monoisotopic): 612.1995

AlogP: 5.97

#Rotatable Bonds: 10

Polar Surface Area: 130.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.22

CX Basic pKa:

CX LogP: 6.40

CX LogD: 6.00

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: 0.68

References

1. Yeon JT, Kim H, Kim KJ, Lee J, Won DH, Nam SJ, Kim SH, Kang H, Son YJ..  (2016)  Acredinone C and the Effect of Acredinones on Osteoclastogenic and Osteoblastogenic Activity.,  79  (7): [PMID:27356092] [10.1021/acs.jnatprod.6b00004]

Source

Source(1):

• Scientific Literature