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ID: ALA5207982
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Associated Items:
Representations
Canonical SMILES: CC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(C)C[C@H](O)[C@]12O
Standard InChI: InChI=1S/C15H22O4/c1-8-10-6-13(2,12(17)18)4-9(10)5-14(3)7-11(16)15(8,14)19/h9,11,16,19H,4-7H2,1-3H3,(H,17,18)/t9-,11-,13-,14+,15+/m0/s1
Standard InChI Key: RYVJYHLWZPKTSD-RDEFGAFOSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Associated Targets(non-human)
RAW264.7 28094 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus fumigatus 16427 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 1.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 1.17 | CX LogD: -1.66 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: 2.36 |
References
| 1. Pham HT, Doan TP, Kim HW, Kim TW, Park SY, Kim H, Lee M, Kim KH, Oh WK, Lim YW, Kang KB.. (2022) Cyclohumulanoid Sesquiterpenes Induced by the Noncompetitive Coculture of Phellinus orientoasiaticus and Xylodon flaviporus., 85 (3.0): [PMID:35073082] [10.1021/acs.jnatprod.1c01022] |
Source
Source(1):