ID: ALA2332156

Max Phase: Preclinical

Molecular Formula: C15H16O6

Molecular Weight: 292.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)cc(Oc2cc(O)cc(OC)c2O)c1O

Standard InChI:  InChI=1S/C15H16O6/c1-8-4-10(19-2)14(17)12(5-8)21-13-7-9(16)6-11(20-3)15(13)18/h4-7,16-18H,1-3H3

Standard InChI Key:  ZKZCWGWIXYCVNO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 292.29

Molecular Weight (Monoisotopic): 292.0947

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.68

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: 0.63

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