ID: ALA2332160

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1cc(C)cc(Oc2cc(C)cc(O)c2)c1

Standard InChI:  InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3

Standard InChI Key:  MCACKYTWGZKQCS-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: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: 0.34

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. Guo YW, Gong BQ, Yuan J, Li HJ, Mahmud T, Huang Y, Li JF, Yang DP, Lan WJ..  (2020)  l-Phenylalanine Alters the Privileged Secondary Metabolite Production in the Marine-Derived Fungus Trichoderma erinaceum F1-1.,  83  (1): [PMID:31886665] [10.1021/acs.jnatprod.9b00710]

Source

Source(1):

• Scientific Literature