ID: ALA1079573

Max Phase: Preclinical

Molecular Formula: C15H18O6

Molecular Weight: 294.30

Molecule Type: Small molecule

Representations

Synonyms (1): 4'-Epialtenuene
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(O)c2c(c1)C1C[C@H](O)[C@@H](O)C[C@@]1(C)OC2=O

Standard InChI:  InChI=1S/C15H18O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-4,9-10,12,16-18H,5-6H2,1-2H3/t9?,10-,12-,15+/m0/s1

Standard InChI Key:  HDWRQDAKGPKDFF-IPLWOTINSA-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: 294.30

Molecular Weight (Monoisotopic): 294.1103

AlogP: 0.93

#Rotatable Bonds: 1

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.54

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 2.67

References

1. Kjer J, Wray V, Edrada-Ebel R, Ebel R, Pretsch A, Lin W, Proksch P..  (2009)  Xanalteric acids I and II and related phenolic compounds from an endophytic Alternaria sp. isolated from the mangrove plant Sonneratia alba.,  72  (11): [PMID:19835393] [10.1021/np900417g]

Source

Source(1):

• Scientific Literature