ID: ALA4217625

Max Phase: Preclinical

Molecular Formula: C35H34O8

Molecular Weight: 582.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=C(CCC(=O)c2ccccc2)C(=O)C(C)=C2O[C@@]3(c4ccccc4)Oc4cc(O)c(C)c(OC)c4[C@H]([C@@H]3O)[C@]21C

Standard InChI:  InChI=1S/C35H34O8/c1-19-25(37)18-26-27(30(19)40-4)28-31(39)35(42-26,22-14-10-7-11-15-22)43-32-20(2)29(38)23(33(41-5)34(28,32)3)16-17-24(36)21-12-8-6-9-13-21/h6-15,18,28,31,37,39H,16-17H2,1-5H3/t28-,31+,34-,35-/m1/s1

Standard InChI Key:  OSIZNVHDTSBGNO-WTRAPAKSSA-N

Molecule Features

Natural Product: No

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: 582.65

Molecular Weight (Monoisotopic): 582.2254

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.95

CX Basic pKa:

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: 1.36

References

1. Kuo PC, Hung HY, Hwang TL, Du WK, Ku HC, Lee EJ, Tai SH, Chen FA, Wu TS..  (2017)  Anti-inflammatory Flavan-3-ol-dihydroretrochalcones from Daemonorops draco.,  80  (4): [PMID:28398735] [10.1021/acs.jnatprod.7b00039]

Source

Source(1):

• Scientific Literature