NPs Basic Information
|
Name |
4,5-di-epi-Aristolochene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(4S,4aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
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|
| SMILES |
C[C@H]1CCCC2=CCC(C[C@]12C)C(=C)C
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|
| InChI |
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13?,15+/m0/s1
|
|
| InChIKey |
YONHOSLUBQJXPR-RMTCENKZSA-N
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|
| Synonyms |
4,5-di-epi-Aristolochene; (1R,10S)-1,10-Dimethyl-3-isopropenylbicyclo[4.4.0]deca-5-ene
|
|
| CAS | NA | |
| PubChem CID | 6429376 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 204.35 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.518 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.431 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.523 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.829 |
| 30% Bioavailability (F30%): | 0.283 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.85 | Plasma Protein Binding (PPB): | 90.25% |
| Volume Distribution (VD): | 2.715 | Fu: | 5.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.515 | CYP1A2-substrate: | 0.738 |
| CYP2C19-inhibitor: | 0.284 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.715 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.911 |
| CYP3A4-inhibitor: | 0.672 | CYP3A4-substrate: | 0.271 |
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ADMET: Excretion
| Clearance (CL): | 8.108 | Half-life (T1/2): | 0.089 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.402 |
| Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.658 |
| Skin Sensitization: | 0.488 | Carcinogencity: | 0.821 |
| Eye Corrosion: | 0.516 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.768 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001437 |  |
1.000 | D0B4RU |  |
0.265 | ||
| ENC001832 |  |
0.673 | D0K0EK |  |
0.250 | ||
| ENC001924 |  |
0.673 | D04SFH |  |
0.239 | ||
| ENC001078 |  |
0.554 | D07BSQ |  |
0.235 | ||
| ENC005062 |  |
0.475 | D0I2SD |  |
0.225 | ||
| ENC001183 |  |
0.439 | D0F1UL |  |
0.221 | ||
| ENC000965 |  |
0.424 | D06CNP |  |
0.216 | ||
| ENC001066 |  |
0.417 | D0Z1XD |  |
0.214 | ||
| ENC000555 |  |
0.417 | D0D2TN |  |
0.213 | ||
| ENC005064 |  |
0.391 | D04GJN |  |
0.211 | ||