ID: ALA1081908

Max Phase: Preclinical

Molecular Formula: C20H14O6

Molecular Weight: 350.33

Molecule Type: Small molecule

Representations

Synonyms (1): Alterperylenol
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1C[C@@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@]2(O)C=CC3=O

Standard InChI:  InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m1/s1

Standard InChI Key:  MTOHOIPTYJIUCH-VOBQZIQPSA-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: 350.33

Molecular Weight (Monoisotopic): 350.0790

AlogP: 1.75

#Rotatable Bonds: 0

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa:

CX LogP: 2.03

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: 2.28

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]

2. Chen JL, Sperry J, Ip NY, Brimble MA.  (2011)  Natural products targeting telomere maintenance,  2  (4): [10.1039/C0MD00241K]

Source

Source(1):

• Scientific Literature