ID: ALA3104996
Chembl Id: CHEMBL3104996
PubChem CID: 73891057
Max Phase: Preclinical
Molecular Formula: C26H36O4
Molecular Weight: 412.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O
Standard InChI: InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3/t14-,16+,17-,18+,19+,25+,26-/m1/s1
Standard InChI Key: MRUYIXAKXOAVNW-XXTZWLNDSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 412.57 | Molecular Weight (Monoisotopic): 412.2614 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: 2.70 |
| 1. Huang Y, Lin X, Qiao X, Ji S, Liu K, Yeh CT, Tzeng YM, Guo D, Ye M.. (2014) Antcamphins A-L, ergostanoids from Antrodia camphorata., 77 (1): [PMID:24387703] [10.1021/np400741s] |
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