ID: ALA4592392
Chembl Id: CHEMBL4592392
PubChem CID: 155568862
Max Phase: Preclinical
Molecular Formula: C21H26O8
Molecular Weight: 406.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1C[C@H]2O[C@](O)(C1)C[C@@H](OC(C)=O)C(=O)/C=C(/C)C[C@@H]1OC(=O)[C@]23O[C@@H]13
Standard InChI: InChI=1S/C21H26O8/c1-10(2)13-7-17-21-18(29-21)15(27-19(21)24)6-11(3)5-14(23)16(26-12(4)22)9-20(25,8-13)28-17/h5,13,15-18,25H,1,6-9H2,2-4H3/b11-5-/t13-,15+,16-,17-,18+,20-,21+/m1/s1
Standard InChI Key: UMEXAYAFSYGRFO-HWZPCJMESA-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: 406.43 | Molecular Weight (Monoisotopic): 406.1628 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.94 | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: 2.99 |
| 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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