ID: ALA453467

Max Phase: Preclinical

Molecular Formula: C46H68O3

Molecular Weight: 669.05

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C46H68O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-30-35-40-45(48)41-36-31-26-20-17-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,17,20,34-35,39-40,44,46-47,49H,7-16,18-19,21-33,36,41H2/b6-5-,20-17-,39-34+,40-35+/t44-,46-/m1/s1

Standard InChI Key:  NDHYGFMCXMXPOB-QHFKMOKLSA-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: 669.05

Molecular Weight (Monoisotopic): 668.5168

AlogP: 11.31

#Rotatable Bonds: 31

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: 14.05

CX LogD: 14.05

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 1.57

References

1. Lim YJ, Kim JS, Im KS, Jung JH, Lee CO, Hong J, Kim D..  (1999)  New cytotoxic polyacetylenes from the marine sponge Petrosia.,  62  (9): [PMID:10514299] [10.1021/np9900371]

2. 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