ID: ALA490506

Max Phase: Preclinical

Molecular Formula: C28H18O7

Molecular Weight: 466.45

Molecule Type: Small molecule

Representations

Synonyms (1): Shoreaphenol
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1c2cc(O)cc3oc(-c4ccc(O)cc4)c(c23)-c2cc(O)cc(O)c2C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H

Standard InChI Key:  HMIFNEKPRFKIQX-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: 466.45

Molecular Weight (Monoisotopic): 466.1053

AlogP: 5.62

#Rotatable Bonds: 2

Polar Surface Area: 131.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.88

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: 1.09

References

1. Ge HM, Huang B, Tan SH, Shi da H, Song YC, Tan RX..  (2006)  Bioactive oligostilbenoids from the stem bark of Hopea exalata.,  69  (12): [PMID:17190464] [10.1021/np060242y]

Source

Source(1):

• Scientific Literature