ID: ALA476078
Chembl Id: CHEMBL476078
PubChem CID: 10262691
Max Phase: Preclinical
Molecular Formula: C15H18O
Molecular Weight: 214.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2C=C1
Standard InChI: InChI=1S/C15H18O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1
Standard InChI Key: SQAVUCKXPOTTEA-VXGBXAGGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 214.31 | Molecular Weight (Monoisotopic): 214.1358 | AlogP: 3.86 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: 2.79 |
| 1. Fontana A, Trivellone E, Mollo E, Cimino G, Avila C, Martinez E, Ortea J. (1994) Further Chemical Studies of Mediterranean and Atlantic Hypselodoris Nudibranchs: A New Furanosesquiterpenoid from Hypsdodoris webbi, 57 (4): [10.1021/np50106a011] |
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