ID: ALA512708
Chembl Id: CHEMBL512708
PubChem CID: 9973799
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Molecule Type: Small molecule
Associated Items:
Synonyms: 15-Norphotodeoxytridachione | 15-norphotodeoxytridachione|CHEMBL512708
Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C
Standard InChI: InChI=1S/C21H28O3/c1-9-11(2)15-12(3)10-20(6)17(15)21(20,7)18-13(4)16(22)14(5)19(23-8)24-18/h9-10,15,17H,1-8H3/b11-9+/t15-,17+,20-,21+/m0/s1
Standard InChI Key: OKDKLSPNJQEUHT-BNVNDGBQSA-N
| 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: 328.45 | Molecular Weight (Monoisotopic): 328.2038 | AlogP: 4.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 2.66 |
| 1. Gavagnin M, Spinella A, Castelluccio F, Cimino G, Marin A. (1994) Polypropionates from the Mediterranean Mollusk Elysia timida, 57 (2): [10.1021/np50104a017] |
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