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OCHNAFLAVONE
ID: ALA187504
Max Phase: Preclinical
Molecular Formula: C30H18O10
Molecular Weight: 538.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ochnaflavone
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
Standard InChI Key: NNPGECDACGBKDH-UHFFFAOYSA-N
Associated Targets(Human)
PLA2G2A Tchem Phospholipase A2 group IIA (1079 Activities)
PLA2G10 Tchem Group X secretory phospholipase A2 (219 Activities)
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PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
Pla2g1b Phospholipase A2 group 1B (27 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 |
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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: 538.46 | Molecular Weight (Monoisotopic): 538.0900 | AlogP: 5.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 170.80 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.26 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 3.22 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: 0.73 |
References
| 1. Kang SS, Lee JY, Choi YK, Song SS, Kim JS, Jeon SJ, Han YN, Son KH, Han BH.. (2005) Neuroprotective effects of naturally occurring biflavonoids., 15 (15): [PMID:15978805] [10.1016/j.bmcl.2005.05.078] |
| 2. Chen J, Chang HW, Kim HP, Park H.. (2006) Synthesis of phospholipase A2 inhibitory biflavonoids., 16 (9): [PMID:16504502] [10.1016/j.bmcl.2006.01.117] |
| 3. Moon TC, Quan Z, Kim J, Kim HP, Kudo I, Murakami M, Park H, Chang HW.. (2007) Inhibitory effect of synthetic C-C biflavones on various phospholipase A(2)s activity., 15 (22): [PMID:17826099] [10.1016/j.bmc.2007.07.054] |
| 4. Xie Y, Zhou X, Li J, Yao XC, Liu WL, Xu PS, Tan GS.. (2022) Cytotoxic effects of the biflavonoids isolated from Selaginella trichoclada on MCF-7 cells and its potential mechanism., 56 [PMID:34875389] [10.1016/j.bmcl.2021.128486] |
Source
Source(1):