ID: ALA2332158

Max Phase: Preclinical

Molecular Formula: C16H16O5

Molecular Weight: 288.30

Molecule Type: Small molecule

Representations

Synonyms (1): 4-Methoxycarbonyldiorcinol
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2)cc1O

Standard InChI:  InChI=1S/C16H16O5/c1-9-4-11(17)7-12(5-9)21-13-6-10(2)15(14(18)8-13)16(19)20-3/h4-8,17-18H,1-3H3

Standard InChI Key:  YAIYRXPNTQJXBE-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: 288.30

Molecular Weight (Monoisotopic): 288.0998

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 0.58

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