ID: ALA2332157

Max Phase: Preclinical

Molecular Formula: C14H14O4

Molecular Weight: 246.26

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1

Standard InChI:  InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3

Standard InChI Key:  SCUIHYCLCWYXKC-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: 246.26

Molecular Weight (Monoisotopic): 246.0892

AlogP: 3.21

#Rotatable Bonds: 2

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.74

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 1.00

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]

2. Huang Z, Nong X, Ren Z, Wang J, Zhang X, Qi S..  (2017)  Anti-HSV-1, antioxidant and antifouling phenolic compounds from the deep-sea-derived fungus Aspergillus versicolor SCSIO 41502.,  27  (4): [PMID:28129981] [10.1016/j.bmcl.2017.01.032]

Source

Source(1):

• Scientific Literature