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ID: ALA5172710
Max Phase: Preclinical
Molecular Formula: C23H32O3
Molecular Weight: 356.51
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H](C(C)(C)O)[C@H]2C[C@]3(C)Oc4cc(O)cc(C)c4C[C@@H]3C[C@H]12
Standard InChI: InChI=1S/C23H32O3/c1-13-6-7-20(22(3,4)25)19-12-23(5)15(9-17(13)19)10-18-14(2)8-16(24)11-21(18)26-23/h6,8,11,15,17,19-20,24-25H,7,9-10,12H2,1-5H3/t15-,17+,19-,20-,23-/m0/s1
Standard InChI Key: FQRPCVBWBKOJQN-RVGDMOSWSA-N
Associated Targets(Human)
SF-268 49410 Activities
MCF7 126967 Activities
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HepG2 196354 Activities
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A549 127892 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: 356.51 | Molecular Weight (Monoisotopic): 356.2351 | AlogP: 4.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 2.42 |
References
| 1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR.. (2021) Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats., 210 [PMID:33160760] [10.1016/j.ejmech.2020.112957] |
Source
Source(1):