Natural Product (NP) Details
| General Information of the NP (ID: NP1552) | |||||
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| Name |
Furanodiene
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| Synonyms |
Isofuranodiene; Furanodiene; 57566-47-9; 19912-61-9; Furanoelemene (furanodiene); CHEMBL324514; SCHEMBL22491603; CHEBI:80824; ZINC6072098; W2263; C16959; (5E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
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| Species Origin | Curcuma longa ... | Click to Show/Hide | |||
| Curcuma longa | |||||
| 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
-4.529
MDCK Permeability
-4.511
PAMPA
-
HIA
-
Distribution
VDss
0.382
PPB
96%
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
12.157
T1/2
1.092
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 |
C15H20O
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| PubChem CID | |||||
| Canonical SMILES |
CC1=CCC2=C(CC(=CCC1)C)OC=C2C
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| InChI |
1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+
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| InChIKey |
VMDXHYHOJPKFEK-IAVOFVOCSA-N
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| CAS Number |
CAS 57566-47-9
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| ChEBI ID | |||||
| Herb ID | |||||
| SymMap ID | |||||
| TCMSP 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 | ||||||
| Germacrone | Idiopathic pulmonary fibrosis | 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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| In-vitro Model | MDA-MB-231 | CVCL_0062 | Breast adenocarcinoma | Homo sapiens | ||
| MCF-7 | CVCL_0031 | Invasive breast carcinoma | Homo sapiens | |||
| Experimental
Result(s) |
Germacrone enhanced furanodiene's anti-proliferative effect. | |||||
