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VISMIONE A
ID: ALA486007
Max Phase: Preclinical
Molecular Formula: C23H26O6
Molecular Weight: 398.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc3c(c(O)c2c(O)c1/C=C/C(C)C)C(=O)CC(C)(OC(C)=O)C3
Standard InChI: InChI=1S/C23H26O6/c1-12(2)6-7-16-18(28-5)9-14-8-15-10-23(4,29-13(3)24)11-17(25)19(15)22(27)20(14)21(16)26/h6-9,12,26-27H,10-11H2,1-5H3/b7-6+
Standard InChI Key: KICSREDCVHEFSG-VOTSOKGWSA-N
Associated Targets(non-human)
P388 20296 Activities
M5076 114 Activities
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Mus musculus 284745 Activities
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B16 5829 Activities
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Molecule Features
| Natural Product: No | 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 |
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: 398.46 | Molecular Weight (Monoisotopic): 398.1729 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: 2.19 |
References
| 1. Cassinelli G, Geroni C, Botta B, delle Monache G, delle Monache F.. (1986) Cytotoxic and antitumor activity of vismiones isolated from vismieae., 49 (5): [PMID:3819736] [10.1021/np50047a031] |
Source
Source(1):