Natural Product (NP) Details
| General Information of the NP (ID: NP5948) | |||||
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| Name |
Breviscapine
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| Synonyms |
Breviscapine; Scutellarein 7-beta-D-glucuronide; 116122-36-2; SCHEMBL16519697; 6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid; AK111245; DB-047268; FT-0630536; A819175; 6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid; 6-[2-(4-hydroxyphenyl)-5,6-bis(oxidanyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid; 6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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| Species Origin | Erigeron Breviscapus ... | Click to Show/Hide | |||
| Erigeron Breviscapus | |||||
| 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
-6.65
MDCK Permeability
-5.038
PAMPA
+++
HIA
- - -
Distribution
VDss
0.016
PPB
82.8%
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
1.908
T1/2
3.717
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 |
C21H18O12
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| PubChem CID | |||||
| Canonical SMILES |
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
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| InChI |
1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)
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| InChIKey |
DJSISFGPUUYILV-UHFFFAOYSA-N
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| Herb ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP | ||||||
| Cisplatin | Bladder cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Decreasing Adverse Drug Reaction | 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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| In-vivo Model | Equal numbers of male and female Kunming mice, weighting 18-22 g were used in this study. | |||||
| Experimental
Result(s) |
Breviscapine can reduce cisplatin-induced renal toxicity in mice. | |||||
| Target and Pathway | ||||
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| Target(s) | Caspase-3 (CASP3) | Molecule Info | [3] | |
| KEGG Pathway | MAPK signaling pathway | Click to Show/Hide | ||
| 2 | p53 signaling pathway | |||
| 3 | Apoptosis | |||
| 4 | Natural killer cell mediated cytotoxicity | |||
| 5 | TNF signaling pathway | |||
| 6 | Serotonergic synapse | |||
| 7 | Non-alcoholic fatty liver disease (NAFLD) | |||
| 8 | Alzheimer's disease | |||
| 9 | Parkinson's disease | |||
| 10 | Amyotrophic lateral sclerosis (ALS) | |||
| 11 | Huntington's disease | |||
| 12 | Epithelial cell signaling in Helicobacter pylori infection | |||
| 13 | Pertussis | |||
| 14 | Legionellosis | |||
| 15 | Toxoplasmosis | |||
| 16 | Amoebiasis | |||
| 17 | Tuberculosis | |||
| 18 | Hepatitis B | |||
| 19 | Herpes simplex infection | |||
| 20 | Pathways in cancer | |||
| 21 | Viral carcinogenesis | |||
| 22 | Proteoglycans in cancer | |||
| 23 | MicroRNAs in cancer | |||
| 24 | Colorectal cancer | |||
| 25 | Viral myocarditis | |||
| NetPath Pathway | TCR Signaling Pathway | Click to Show/Hide | ||
| 2 | IL2 Signaling Pathway | |||
| 3 | IL4 Signaling Pathway | |||
| Panther Pathway | Apoptosis signaling pathway | Click to Show/Hide | ||
| 2 | FAS signaling pathway | |||
| 3 | Huntington disease | |||
| 4 | CCKR signaling map ST | |||
| Pathway Interaction Database | LPA receptor mediated events | Click to Show/Hide | ||
| 2 | Calcineurin-regulated NFAT-dependent transcription in lymphocytes | |||
| 3 | FAS (CD95) signaling pathway | |||
| 4 | Role of Calcineurin-dependent NFAT signaling in lymphocytes | |||
| 5 | Posttranslational regulation of adherens junction stability and dissassembly | |||
| 6 | p75(NTR)-mediated signaling | |||
| 7 | HIV-1 Nef: Negative effector of Fas and TNF-alpha | |||
| 8 | Caspase Cascade in Apoptosis | |||
| 9 | Syndecan-2-mediated signaling events | |||
| Reactome | SMAC binds to IAPs | Click to Show/Hide | ||
| 2 | SMAC-mediated dissociation of IAP:caspase complexes | |||
| 3 | Apoptotic cleavage of cellular proteins | |||
| 4 | Degradation of the extracellular matrix | |||
| 5 | NADE modulates death signalling | |||
| 6 | Activation of DNA fragmentation factor | |||
| 7 | Caspase-mediated cleavage of cytoskeletal proteins | |||
| WikiPathways | DNA Damage Response | Click to Show/Hide | ||
| 2 | SIDS Susceptibility Pathways | |||
| 3 | Apoptosis Modulation by HSP70 | |||
| 4 | MAPK Signaling Pathway | |||
| 5 | Copper homeostasis | |||
| 6 | FAS pathway and Stress induction of HSP regulation | |||
| 7 | Signaling by Hippo | |||
| 8 | Apoptosis | |||
| 9 | Amyotrophic lateral sclerosis (ALS) | |||
| 10 | Spinal Cord Injury | |||
| 11 | BDNF signaling pathway | |||
| 12 | Integrated Pancreatic Cancer Pathway | |||
| 13 | Oncostatin M Signaling Pathway | |||
| 14 | Parkinsons Disease Pathway | |||
| 15 | Corticotropin-releasing hormone | |||
| 16 | Allograft Rejection | |||
| 17 | AGE/RAGE pathway | |||
| 18 | TNF alpha Signaling Pathway | |||
| 19 | Prostate Cancer | |||
| 20 | Alzheimers Disease | |||
| 21 | TWEAK Signaling Pathway | |||
| 22 | Integrated Breast Cancer Pathway | |||
| 23 | Signalling by NGF | |||
| 24 | Integrated Cancer pathway | |||
| 25 | Regulation of Apoptosis | |||
| 26 | Intrinsic Pathway for Apoptosis | |||
| 27 | Apoptotic execution phase | |||
| 28 | Apoptosis Modulation and Signaling | |||
| 29 | miRNA Regulation of DNA Damage Response | |||
