Natural Product (NP) Details
| General Information of the NP (ID: NP2139) | |||||
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| Name |
Vernodalol
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| Synonyms |
Vernodalol; CHEBI:9960; C09577; 65388-17-2; AC1L9CLB; CHEMBL1172876; DTXSID10331796; ZINC4098206; ZINC04098206; Vernodalol, >=95% (LC/MS-ELSD); Q27108534; [(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
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| Species Origin | Chrysanthemum x morifolium ... | Click to Show/Hide | |||
| Chrysanthemum x morifolium | |||||
| Disease | B-cell lymphoma [ICD-11: 2A86] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-5.042
MDCK Permeability
-4.857
PAMPA
++
HIA
- -
Distribution
VDss
0.122
PPB
62.5%
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
4.739
T1/2
1.751
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 |
C20H24O8
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| PubChem CID | |||||
| Canonical SMILES |
COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)CO
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| InChI |
1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
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| InChIKey |
FZALQGCQQJLGKE-BBNZOYGDSA-N
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| CAS Number |
CAS 65388-17-2
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| ChEBI ID | |||||
| Herb ID | |||||
| 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 | ||||||
| TNF-related apoptosis inducing ligand | Lung cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Achieving Therapeutic Synergy | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [1] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Down-regulation | Expression | MCL1 | Molecule Info |
Pathway MAP
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| Up-regulation | Expression | TRAIL-R2 | Molecule Info |
Pathway MAP
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| In-vitro Model | SU-DHL-2 | CVCL_9550 | B-cell lymphoma | Homo sapiens | ||
| OCI-Ly8 | CVCL_8803 | Diffuse large B-cell lymphoma | Homo sapiens | |||
| SU-DHL-4 | CVCL_0539 | B-cell lymphoma | Homo sapiens | |||
| In-vivo Model | Tumours were induced by injecting 5*106 cells into the right side of each nude mouse. | |||||
| Experimental
Result(s) |
Vernodalol enhances TRAIL-induced apoptosis in diffuse large B-cell lymphoma cells. | |||||
| References | ||||
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| Reference 1 | Vernodalol enhances TRAIL-induced apoptosis in diffuse large B-cell lymphoma cells. Mol Carcinog. 2017 Oct;56(10):2190-2199. | |||
