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ID: ALA3586268
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
ID: ALA3586268
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C1=CC(=O)OC1
Standard InChI: InChI=1S/C20H30O3/c1-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(21)14-10-18(22)23-12-14/h10,15-17,21H,1,5-9,11-12H2,2-4H3/t15-,16+,17-,20+/m0/s1
Standard InChI Key: YIFIMTKQFWTJEA-PFRQMTDMSA-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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Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.02 | #Rotatable Bonds: 3 |
Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.77 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 2.24 |
Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 3.44 |
1. Corlay N, Lecsö-Bornet M, Leborgne E, Blanchard F, Cachet X, Bignon J, Roussi F, Butel MJ, Awang K, Litaudon M.. (2015) Antibacterial Labdane Diterpenoids from Vitex vestita., 78 (6): [PMID:26034885] [10.1021/acs.jnatprod.5b00206] |
Source(1):