ID: ALA4573378
Chembl Id: CHEMBL4573378
PubChem CID: 51015802
Max Phase: Preclinical
Molecular Formula: C19H22O5
Molecular Weight: 330.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)[C@H]1CC(=O)[C@@H]2[C@@H](C1)[C@H]1C(=O)O[C@H]3C[C@@]4(C)O[C@@H]2C(=O)[C@H]4[C@@H]13
Standard InChI: InChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17+,19-/m1/s1
Standard InChI Key: PYPSGVNKYAOLQT-OAMKTQOZSA-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: Unknown | 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: 330.38 | Molecular Weight (Monoisotopic): 330.1467 | AlogP: 1.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 2.82 |
| 1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH.. (2016) Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta., 79 (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142] |
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