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ID: ALA3581242
Max Phase: Preclinical
Molecular Formula: C22H24O10
Molecular Weight: 448.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2/C=C\[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12
Standard InChI: InChI=1S/C22H24O10/c1-9-16-14(30-19(9)24)7-6-13-15(29-13)8-12(20(25)27-5)17(28-11(3)23)18(16)31-21(26)22(4)10(2)32-22/h6-8,10,13-18H,1H2,2-5H3/b7-6-,12-8+/t10-,13-,14+,15+,16-,17+,18-,22-/m0/s1
Standard InChI Key: TVPJLKRPTAJTQO-DVMHEHNZSA-N
Associated Targets(Human)
PC-3 (62116 Activities)
DU-145 (51482 Activities)
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HeLa (62764 Activities)
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SK-OV-3 (52876 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
A10 (235 Activities)
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Tubulin (1327 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 448.42 | Molecular Weight (Monoisotopic): 448.1369 | AlogP: 0.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.26 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: 2.50 |
References
| 1. Robles AJ, Peng J, Hartley RM, Lee B, Mooberry SL.. (2015) Melampodium leucanthum, a source of cytotoxic sesquiterpenes with antimitotic activities., 78 (3): [PMID:25685941] [10.1021/np500768s] |
Source
Source(1):