ID: ALA449567

Max Phase: Preclinical

Molecular Formula: C46H70O2

Molecular Weight: 655.06

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C#CCCCCCCCCCCCCCCCC/C=C\CCCC/C=C\CC/C=C/C#C[C@@H](O)C#CCCCCCC/C=C/[C@H](O)C#C

Standard InChI:  InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,21-22,27-28,34,37,39,42,45-48H,5-20,23-26,29-33,35-36,38H2/b22-21-,28-27-,37-34+,42-39+/t45-,46-/m1/s1

Standard InChI Key:  TXYZIRSIJCTANA-QPUIMWOUSA-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: 655.06

Molecular Weight (Monoisotopic): 654.5376

AlogP: 12.13

#Rotatable Bonds: 31

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.72

CX Basic pKa:

CX LogP: 14.87

CX LogD: 14.87

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: 1.47

References

1. Lim YJ, Park HS, Im KS, Lee C, Hong J, Lee M, Kim Dk D, Jung JH..  (2001)  Additional cytotoxic polyacetylenes from the marine sponge Petrosia species.,  64  (1): [PMID:11170665] [10.1021/np000252d]

Source

Source(1):

• Scientific Literature