ID: ALA2332155

Max Phase: Preclinical

Molecular Formula: C17H20O5

Molecular Weight: 304.34

Molecule Type: Small molecule

Representations

Synonyms (1): Cordyol D
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(C)cc(Oc2cc(C)cc(OC)c2OC)c1O

Standard InChI:  InChI=1S/C17H20O5/c1-10-6-12(19-3)16(18)13(7-10)22-15-9-11(2)8-14(20-4)17(15)21-5/h6-9,18H,1-5H3

Standard InChI Key:  UZUHMKSNCVOWBE-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: 304.34

Molecular Weight (Monoisotopic): 304.1311

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.41

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: 0.54

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

Source

Source(1):

• Scientific Literature