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JATROPHONE
ID: ALA2402276
Max Phase: Preclinical
Molecular Formula: C20H24O3
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
Standard InChI: InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1
Standard InChI Key: MJNNONLDVCCGCA-ZQHAHMAHSA-N
Associated Targets(Human)
BJ 6930 Activities
HEK293 82097 Activities
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HepG2 196354 Activities
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Raji 5516 Activities
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Plasma 7708 Activities
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Liver microsomes 16955 Activities
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Caco-2 12174 Activities
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RKO 1376 Activities
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LoVo 4724 Activities
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SUP-B15 167 Activities
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KOPN-8 317 Activities
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SEM 217 Activities
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UoC-B1 90 Activities
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K562 73714 Activities
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U2OS 164939 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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SUM149PT 97 Activities
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PBMC 10003 Activities
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HMEC 560 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Plasma 6361 Activities
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Liver 8163 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: 312.41 | Molecular Weight (Monoisotopic): 312.1725 | AlogP: 4.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 2.58 |
References
| 1. Hadi V, Hotard M, Ling T, Salinas YG, Palacios G, Connelly M, Rivas F.. (2013) Evaluation of Jatropha isabelli natural products and their synthetic analogs as potential antimalarial therapeutic agents., 65 [PMID:23747806] [10.1016/j.ejmech.2013.04.030] |
| 2. Zhang CY, Zhang LJ, Lu ZC, Ma CY, Ye Y, Rahman K, Zhang H, Zhu JY.. (2018) Antitumor Activity of Diterpenoids from Jatropha gossypiifolia: Cell Cycle Arrest and Apoptosis-Inducing Activity in RKO Colon Cancer Cells., 81 (8): [PMID:30106289] [10.1021/acs.jnatprod.7b01036] |
| 3. Ling T, Lang WH, Craig J, Potts MB, Budhraja A, Opferman J, Bollinger J, Maier J, Marsico TD, Rivas F.. (2019) Studies of Jatrogossone A as a Reactive Oxygen Species Inducer in Cancer Cellular Models., 82 (5): [PMID:31084028] [10.1021/acs.jnatprod.8b01087] |
Source
Source(1):