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ID: ALA2346913
Max Phase: Preclinical
Molecular Formula: C20H24O4
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
Standard InChI Key: NLNMITFNBJXRRP-XNTDXEJSSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
T47D (39041 Activities)
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MT-ND6 Tclin Mitochondrial complex I (NADH dehydrogenase) (28 Activities)
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Mesenchymal stem cells (332 Activities)
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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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NR1H2 Tchem LXR-beta (3841 Activities)
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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
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Associated Targets(non-human)
Melan-a (81 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: 328.41 | Molecular Weight (Monoisotopic): 328.1675 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 1.43 |
References
| 1. Li J, Mahdi F, Du L, Jekabsons MB, Zhou YD, Nagle DG.. (2013) Semisynthetic studies identify mitochondria poisons from botanical dietary supplements--geranyloxycoumarins from Aegle marmelos., 21 (7): [PMID:23434131] [10.1016/j.bmc.2013.01.048] |
| 2. Fiorito S, Epifano F, Preziuso F, Cacciatore I, di Stefano A, Taddeo VA, de Medina P, Genovese S.. (2018) Natural oxyprenylated coumarins are modulators of melanogenesis., 152 [PMID:29730190] [10.1016/j.ejmech.2018.04.051] |
| 3. Nhoek P, Ahn S, Pel P, Kim YM, Huh J, Kim HW, Noh M, Chin YW.. (2023) Alkaloids and Coumarins with Adiponectin-Secretion-Promoting Activities from the Leaves of Orixa japonica., 86 (1.0): [PMID:36529937] [10.1021/acs.jnatprod.2c00844] |
Source
Source(1):