Natural Product (NP) Details
| General Information of the NP (ID: NP8452) | |||||
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| Name |
Theaflavin-3,3'-digallate
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| Synonyms |
Q51617480; Theaflavin-3,3'-digallate; SCHEMBL717489; Q7777226
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| Species Origin | Camellia sinensis ... | Click to Show/Hide | |||
| Camellia sinensis | |||||
| Disease | Osteoporosis [ICD-11: FB83] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-7.662
MDCK Permeability
-4.833
PAMPA
+++
HIA
- - -
Distribution
VDss
-0.275
PPB
93.6%
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
3.725
T1/2
4.1
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 |
C43H32O20
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| PubChem CID | |||||
| Canonical SMILES |
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=O)C(=C3)OC(=O)C8=CC(=C(C(=C8)O)O)O)O
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| InChI |
1S/C43H32O20/c44-17-7-23(46)21-12-29(52)39(60-32(21)9-17)14-1-19-20(40-30(53)13-22-24(47)8-18(45)10-33(22)61-40)11-31(54)41(63-43(59)16-4-27(50)37(56)28(51)5-16)35(19)38(57)34(6-14)62-42(58)15-2-25(48)36(55)26(49)3-15/h1-11,29-30,39-40,44-56H,12-13H2/t29-,30-,39-,40-/m1/s1
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| InChIKey |
FJYGFTHLNNSVPY-BBXLVSEPSA-N
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
|---|---|---|---|---|---|---|
| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Cisplatin | Bladder 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 |
Up-regulation | Expression | BAX | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | BCL-2 | Molecule Info |
Pathway MAP
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| Up-regulation | Cleavage | CASP3 | Molecule Info |
Pathway MAP
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| Up-regulation | Cleavage | CASP7 | Molecule Info |
Pathway MAP
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| Biological
Regulation |
Induction | Cell cycle arrest in G1/S phase | ||||
| Up-regulation | Cytochrome c release | |||||
| In-vitro Model | A2780/CP70 | CVCL_0135 | Ovarian endometrioid adenocarcinoma | Homo sapiens | ||
| OVCAR-3 | CVCL_0465 | Ovarian serous adenocarcinoma | Homo sapiens | |||
| Experimental
Result(s) |
Combination treatment showed a synergistic pro-apoptotic effect and synergistically induced G1/S phase cell cycle arrest. | |||||
