Natural Product (NP) Details
| General Information of the NP (ID: NP2147) | |||||
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| Name |
Verminoside
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| Synonyms |
verminoside; 50932-19-9; CHEBI:69799; HY-N1094; ZINC67912123; MCULE-6297417833; NCGC00385664-01; CS-0016382; Q27138140; [(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate
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| Species Origin | Kigelia africana ... | Click to Show/Hide | |||
| Kigelia africana | |||||
| Disease | Breast cancer [ICD-11: 2C60] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-6.42
MDCK Permeability
-5.275
PAMPA
+++
HIA
+
Distribution
VDss
-0.419
PPB
63.9%
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
2.29
T1/2
3.168
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 |
C24H28O13
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| PubChem CID | |||||
| Canonical SMILES |
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O
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| InChI |
1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
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| InChIKey |
MZQXNUBTVLKMLP-QOEJBJAYSA-N
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| CAS Number |
CAS 50932-19-9
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| ChEBI ID | |||||
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Resistance can be Reversed by This NP | ||||||
| Cisplatin | Bladder cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Reversing Drug Resistance | 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 | SNAI1 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | SNAI2 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | VIM | Molecule Info |
Pathway MAP
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| In-vitro Model | MCF-7 | CVCL_0031 | Invasive breast carcinoma | Homo sapiens | ||
| MDA-MB-231 | CVCL_0062 | Breast adenocarcinoma | Homo sapiens | |||
| In-vivo Model | Afer 1 week of NC13 or Vms pre-treatment, 0.5*105 of 4T1 cells were subcutaneously injected into the mammary fat pad of each mouse. | |||||
| Experimental
Result(s) |
Verminoside sensitizes cisplatin-resistant cancer cells and suppresses metastatic growth of human breast cancer. | |||||
