ID: ALA449567
Chembl Id: CHEMBL449567
PubChem CID: 10604337
Max Phase: Preclinical
Molecular Formula: C46H70O2
Molecular Weight: 655.06
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrotetrayndiol E | Petrotetrayndiol E|CHEMBL449567
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | Heavy Atoms: 48 | QED Weighted: 0.04 | Np Likeness Score: 1.47 |
| 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(1):
