Natural Product (NP) Details
| General Information of the NP (ID: NP3889) | |||||
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| Name |
Rutin
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| Synonyms |
rutoside; Phytomelin; Quercetin 3-rutinoside; Birutan; Eldrin; Rutin trihydrate; Myrticolorin; Venoruton; Bioflavonoid; Paliuroside; Tanrutin; Osyritrin; Rutine; Rutozyd; 3-Rutinosyl quercetin; 3-Rhamnoglucosylquercetin; Quercetin 3-O-rutinoside; Rutosido; Rutosidum; Rutinum; Globularicitrin; Quercetin-3-rutinoside; Rutabion; Violaquercitrin; Globulariacitrin; Melin; Rutinic acid; Birutan Forte; Birutin; Quercetin rhamnoglucosine; Quercetin-3beta-rutinoside; UNII-5G06TVY3R7; Oxyritin; Rutosid; Ilixanthin; Rutinion acid
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| Species Origin | Fagopyrum esculentum ... | Click to Show/Hide | |||
| Fagopyrum esculentum | |||||
| Adiantum capillus-veneris | |||||
| Averrhoa carambola | |||||
| Amorpha fruticosa | |||||
| Bupleurum chinense | |||||
| Ficus pumila | |||||
| Boehmeria nivea | |||||
| Apocynum venetum | |||||
| Caragana rosea | |||||
| Cirsium setosum | |||||
| Disease | Acute lymphoblastic leukemia [ICD-11: 2B33] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-6.547
MDCK Permeability
-5.027
PAMPA
+++
HIA
+
Distribution
VDss
-0.059
PPB
85%
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
1.611
T1/2
4.616
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 |
C27H30O16
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| PubChem CID | |||||
| Canonical SMILES |
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
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| InChI |
1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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| InChIKey |
IKGXIBQEEMLURG-NVPNHPEKSA-N
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| CAS Number |
CAS 153-18-4
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| Herb ID | |||||
| ETMC ID | |||||
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| TTD Drug 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 | ||||||
| 5-fluorouracil | Solid tumour/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 | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Down-regulation | Expression | BCL-2 | Molecule Info |
Pathway MAP
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| Up-regulation | Expression | TP53 | Molecule Info |
Pathway MAP
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| In-vitro Model | PC-3 | CVCL_0035 | Prostate carcinoma | Homo sapiens | ||
| Experimental
Result(s) |
Synergistic effects of 5-FU/rutin combination on PC3 cells line enhanced apoptosis, p53 gene expression, and down-regulation of Bcl-2 protein, compared to control separate application. | |||||
| Target and Pathway | ||||
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| Target(s) | Dihydrodiol dehydrogenase I (AKR1C3) | Molecule Info | [3] | |
| BioCyc | Superpathway of steroid hormone biosynthesis | Click to Show/Hide | ||
| 2 | Allopregnanolone biosynthesis | |||
| 3 | Androgen biosynthesis | |||
| KEGG Pathway | Steroid hormone biosynthesis | Click to Show/Hide | ||
| 2 | Arachidonic acid metabolism | |||
| 3 | Metabolic pathways | |||
| 4 | Ovarian steroidogenesis | |||
| NetPath Pathway | TGF_beta_Receptor Signaling Pathway | Click to Show/Hide | ||
| Pathwhiz Pathway | Arachidonic Acid Metabolism | Click to Show/Hide | ||
| Reactome | Retinoid metabolism and transport | Click to Show/Hide | ||
| WikiPathways | Metapathway biotransformation | Click to Show/Hide | ||
| 2 | Benzo(a)pyrene metabolism | |||
| 3 | Arachidonic acid metabolism | |||
