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Crotokilwaepoxide C
ID: ALA5266115
Chembl Id: CHEMBL5266115
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H]1C[C@@]23O[C@]2(C1=O)[C@H]1[C@H]([C@]2(C)O[C@@H]23)[C@]23O[C@@]2(CC[C@]12CO2)OC(=O)[C@H]3C
Standard InChI: InChI=1S/C20H22O7/c1-8-6-17-14-15(3,25-14)10-11(20(17,26-17)12(8)21)16(7-23-16)4-5-18-19(10,27-18)9(2)13(22)24-18/h8-11,14H,4-7H2,1-3H3/t8-,9-,10-,11+,14+,15+,16+,17+,18-,19+,20+/m1/s1
Standard InChI Key: PTCHFEDGZSGLAG-OXZFKECKSA-N
Alternative Forms
Associated Targets(Human)
HeLa (62764 Activities)
HEp-2 (3859 Activities)
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Associated Targets(non-human)
Respiratory syncytial virus (3434 Activities)
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rhinovirus A2 (409 Activities)
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Bacillus subtilis (32866 Activities)
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Escherichia coli (133304 Activities)
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Plasmodium falciparum (966862 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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Calculated Properties
| Molecular Weight: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 0.73 | #Rotatable Bonds: 0 |
| Polar Surface Area: 93.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 2.35 |
References
| 1. Mahambo ET, Uwamariya C, Miah M, Clementino LDC, Alvarez LCS, Di Santo Meztler GP, Trybala E, Said J, Wieske LHE, Ward JS, Rissanen K, Munissi JJE, Costa FTM, Sunnerhagen P, Bergström T, Nyandoro SS, Erdelyi M.. (2023) Crotofolane Diterpenoids and Other Constituents Isolated from Croton kilwae., 86 (2.0): [PMID:36749598] [10.1021/acs.jnatprod.2c01007] |
Source
Source(1):