ID: ALA487199
Chembl Id: CHEMBL487199
PubChem CID: 21668794
Max Phase: Preclinical
Molecular Formula: C25H38O3
Molecular Weight: 386.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)CO[C@H]5O
Standard InChI: InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-18,20-21,27H,6,8-14H2,1-5H3/t16-,17-,18+,20+,21+,23-,24-,25+/m0/s1
Standard InChI Key: ZRXRKRLYCFJQQM-YDLFGQCFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 386.58 | Molecular Weight (Monoisotopic): 386.2821 | AlogP: 5.13 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.08 | CX Basic pKa: ┄ | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: 3.10 |
| 1. Gavagnin M, Mollo E, Docimo T, Guo YW, Cimino G.. (2004) Scalarane metabolites of the nudibranch Glossodoris rufomarginata and Its dietary sponge from the South China Sea., 67 (12): [PMID:15620263] [10.1021/np040087s] |
| 2. Fontana A, Cavaliere P, Ungur N, D'Souza L, Parameswaram PS, Cimino G.. (1999) New scalaranes from the nudibranch Glossodoris atromarginata and its sponge prey., 62 (10): [PMID:10543894] [10.1021/np9900932] |
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