Natural Product (NP) Details
| General Information of the NP (ID: NP3477) | |||||
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| Name |
Nimbolide
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| Synonyms |
25990-37-8; 8(R)-(3-Furanyl)-2aR,5aR,6S,6aR,8R,9,9aR,10aS,10bR,10cR-decahydro-2a,5a,6a,7-tetramethyl-2,5-dioxo-2H,5H-cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, methyl ester; CHEMBL426690; SCHEMBL2146198; ZINC39205816; Nimbolide, from Azadirachta indica, >=98%; (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-7,15:21,23-diepoxy-6 -hydroxy-4,8-dimethyl-1-oxo-18,24-dinor-11,12-secochola-2,13,20,22-tetraene- 4,11-dicarboxylic acid gamma-lactone methyl ester; Methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
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| Species Origin | Azadirachta indica ... | Click to Show/Hide | |||
| Azadirachta indica | |||||
| Disease | Lung cancer [ICD-11: 2C25] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.991
MDCK Permeability
-4.65
PAMPA
- -
HIA
- - -
Distribution
VDss
-0.098
PPB
94.7%
BBB
- -
Metabolism
CYP1A2 inhibitor
- - -
CYP1A2 substrate
- - -
CYP2C19 inhibitor
++
CYP2C19 substrate
+
CYP2C9 inhibitor
-
CYP2C9 substrate
- - -
CYP2D6 inhibitor
- - -
CYP2D6 substrate
- - -
CYP3A4 inhibitor
+++
CYP3A4 substrate
+++
CYP2B6 inhibitor
+++
CYP2B6 substrate
- - -
CYP2C8 inhibitor
+++
HLM Stability
+++
Excretion
CLplasma
10.959
T1/2
1.006
Toxicity
DILI
++
Rat Oral Acute Toxicity
+++
FDAMDD
+++
Respiratory
++
Human Hepatotoxicity
+
Ototoxicity
+
Drug-induced Nephrotoxicity
++
Drug-induced Neurotoxicity
+
Hematotoxicity
-
Genotoxicity
+++
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C27H30O7
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| PubChem CID | |||||
| Canonical SMILES |
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C
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| InChI |
1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1
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| InChIKey |
JZIQWNPPBKFOPT-LSYMHUITSA-N
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| CAS Number |
CAS 25990-37-8
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Tumor necrosis factor alpha | Colorectal cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Augmenting Drug Sensitivity | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Down-regulation | Expression | BID | Molecule Info |
Pathway MAP
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| Up-regulation | Cleavage | CASP3 | Molecule Info |
Pathway MAP
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| Up-regulation | Phosphorylation | JNK1 | Molecule Info |
Pathway MAP
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| Up-regulation | Expression | TRAIL-R2 | Molecule Info |
Pathway MAP
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| In-vitro Model | HT-29 | CVCL_0320 | Colon adenocarcinoma | Homo sapiens | ||
| Experimental
Result(s) |
Combination of nimbolide and TNF-alpha-Increases human colon adenocarcinoma cell death through JNK-mediated DR5 up- regulation. | |||||
