| General Information of the NP (ID: NP0834) |
| Name |
Alantolactone
|
| Synonyms |
Alantolactone
546-43-0
helenine
helenin
CHEBI:2540
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|
| Species Origin |
Inula helenium ...
|
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|
| Inula helenium |
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Asterales
Family: Asteraceae
Genus: Inula
Species: Inula helenium
|
| Disease |
Breast cancer
[ICD-11: 2C60] |
Investigative |
|
| Structure |
|
|
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2D MOL
3D MOL
|
| ADMET Property |
Absporption
Caco-2 Permeability
-4.661
MDCK Permeability
-4.663
Distribution
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
7.823
T1/2
0.726
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 |
C15H20O2
|
| PubChem CID |
|
| Canonical SMILES |
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
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| InChI |
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
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| InChIKey |
PXOYOCNNSUAQNS-AGNJHWRGSA-N
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| CAS Number |
546-43-0; 1407-14-3
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| ChEBI ID |
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