NPs Basic Information
|
Name |
Isoaromadendrene epoxide
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane
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|
| SMILES |
CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C
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|
| InChI |
InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3
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|
| InChIKey |
GLKQAHXBJLGAFT-UHFFFAOYSA-N
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|
| Synonyms |
Isoaromadendrene epoxide; 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene; Q67879937; 1,3b,6,6-Tetramethyldecahydro-1H-cyclopropa[7,8]azuleno[4,5-b]oxirene #
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|
| CAS | NA | |
| PubChem CID | 534398 | |
| 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: | 220.35 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 12.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 16 | QED Weighted: | 0.557 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00006300 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.72 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.753 | Plasma Protein Binding (PPB): | 93.30% |
| Volume Distribution (VD): | 1.639 | Fu: | 3.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.188 | CYP1A2-substrate: | 0.518 |
| CYP2C19-inhibitor: | 0.089 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.229 | CYP2C9-substrate: | 0.165 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.623 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.444 |
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ADMET: Excretion
| Clearance (CL): | 21.007 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.333 |
| Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.495 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC002222 |  |
0.582 | D0N6FH |  |
0.333 | ||
| ENC003089 |  |
0.475 | D0Y5ZA |  |
0.325 | ||
| ENC003084 |  |
0.441 | D0S3WH |  |
0.316 | ||
| ENC001196 |  |
0.397 | D0V8HA |  |
0.288 | ||
| ENC000790 |  |
0.396 | D04SFH |  |
0.273 | ||
| ENC001321 |  |
0.393 | D0D4JO |  |
0.266 | ||
| ENC001198 |  |
0.354 | D00VZZ |  |
0.256 | ||
| ENC002340 |  |
0.349 | D02JNM |  |
0.248 | ||
| ENC001140 |  |
0.349 | D09NNA |  |
0.247 | ||
| ENC001408 |  |
0.318 | D0Y2YP |  |
0.243 | ||