ID: ALA451849
PubChem CID: 42638085
Max Phase: Preclinical
Molecular Formula: C48H80O8
Molecular Weight: 785.16
Molecule Type: Small molecule
Associated Items:
Synonyms: 4Alpha-Phorbol 12,13-Dimyristate | CHEMBL451849|4alpha-Phorbol 12,13-dimyristate|BDBM50277490
Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCCCCCC
Standard InChI: InChI=1S/C48H80O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-40(50)55-44-36(4)47(54)38(32-37(34-49)33-46(53)39(47)31-35(3)43(46)52)42-45(5,6)48(42,44)56-41(51)30-28-26-24-22-20-18-16-14-12-10-8-2/h31-32,36,38-39,42,44,49,53-54H,7-30,33-34H2,1-6H3/t36-,38+,39-,42-,44-,46+,47-,48-/m1/s1
Standard InChI Key: BIJXAQUZVQLIKU-TWQTVTOMSA-N
Molfile:
RDKit 2D
59 62 0 0 0 0 0 0 0 0999 V2000
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21 28 1 0
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M END| 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: 785.16 | Molecular Weight (Monoisotopic): 784.5853 | AlogP: 10.43 | #Rotatable Bonds: 27 |
| Polar Surface Area: 130.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.57 | CX Basic pKa: ┄ | CX LogP: 11.28 | CX LogD: 11.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 56 | QED Weighted: 0.04 | Np Likeness Score: 1.82 |
| 1. Klausen TK, Pagani A, Minassi A, Ech-Chahad A, Prenen J, Owsianik G, Hoffmann EK, Pedersen SF, Appendino G, Nilius B.. (2009) Modulation of the transient receptor potential vanilloid channel TRPV4 by 4alpha-phorbol esters: a structure-activity study., 52 (9): [PMID:19361196] [10.1021/jm9001007] |
Source(1):