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NIMONOL
ID: ALA2386304
Max Phase: Preclinical
Molecular Formula: C28H36O5
Molecular Weight: 452.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C
Standard InChI: InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1
Standard InChI Key: GDMYRVKWBYREMU-XMLHTYRRSA-N
Associated Targets(Human)
HL-60 67320 Activities
PC-3 62116 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Spodoptera litura 1708 Activities
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RAW264.7 28094 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: 452.59 | Molecular Weight (Monoisotopic): 452.2563 | AlogP: 5.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: 3.61 |
References
| 1. Gopalakrishnan G, Pradeep Singh N, Kasinath V.. (2002) Photooxygenation of Nimonol, a Tetranortriterpenoid from Azadirachta indica. A. Juss, 7 (2): [10.3390/70200112] |
| 2. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS.. (2002) Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations., 50 (16): [PMID:12137465] [10.1021/jf025534t] |
| 3. Yuan CM, Tang GH, Zhang Y, Wang XY, Cao MM, Guo F, Li Y, Di YT, Li SL, Hua HM, He HP, Hao XJ.. (2013) Bioactive limonoid and triterpenoid constituents of Turraea pubescens., 76 (6): [PMID:23734701] [10.1021/np400276q] |
| 4. Gualtieri MJ, Malafronte N, Vassallo A, Braca A, Cotugno R, Vasaturo M, De Tommasi N, Dal Piaz F.. (2014) Bioactive limonoids from the leaves of Azaridachta indica (Neem)., 77 (3): [PMID:24499352] [10.1021/np400863d] |
Source
Source(1):