NPs Basic Information
|
Name |
monoterpene
|
| Molecular Formula | C10H20O3 | |
| IUPAC Name* |
1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
|
|
| SMILES |
CC(C)C1(O)CCC(C)(O)C(O)C1
|
|
| InChI |
InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
|
|
| InChIKey |
RKROZYQLIWCOBD-GUBZILKMSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 188.27 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.364 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 23.21% |
| Volume Distribution (VD): | 1.33 | Fu: | 60.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.29 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.411 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.224 |
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ADMET: Excretion
| Clearance (CL): | 8.657 | Half-life (T1/2): | 0.572 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.548 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC000653 |  |
0.512 | D07QKN |  |
0.275 | ||
| ENC002232 |  |
0.512 | D04CSZ |  |
0.240 | ||
| ENC003266 |  |
0.375 | D0L2LS |  |
0.225 | ||
| ENC004915 |  |
0.375 | D0H1QY |  |
0.216 | ||
| ENC004224 |  |
0.356 | D0R7JT |  |
0.205 | ||
| ENC004312 |  |
0.356 | D01CKY |  |
0.200 | ||
| ENC002415 |  |
0.350 | D0G3SH |  |
0.196 | ||
| ENC005118 |  |
0.350 | D03ZTE |  |
0.196 | ||
| ENC001637 |  |
0.348 | D0KR5B |  |
0.195 | ||
| ENC000388 |  |
0.348 | D0P0HT |  |
0.193 | ||