ID: ALA519577
Chembl Id: CHEMBL519577
PubChem CID: 21631391
Max Phase: Preclinical
Molecular Formula: C27H42O4
Molecular Weight: 430.63
Molecule Type: Small molecule
Associated Items:
Synonyms: 12Alpha-Deoxoscalarin | 20-Deoxoscalarin | 12alpha-deoxoscalarin|CHEBI:67729|20-Deoxoscalarin|CHEMBL519577|Q27136202|[(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
Standard InChI: InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+/m0/s1
Standard InChI Key: IDZDIJBVDDHIIM-XJYMFQQYSA-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: 430.63 | Molecular Weight (Monoisotopic): 430.3083 | AlogP: 5.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.09 | CX Basic pKa: ┄ | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: 3.33 |
| 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, Mollo E, Ortea J, Gavagnin M, Cimino G.. (2000) Scalarane and homoscalarane compounds from the nudibranchs Glossodoris sedna and Glossodoris dalli: chemical and biological properties., 63 (4): [PMID:10785432] [10.1021/np990506z] |
Source(1):
