NPs Basic Information
|
Name |
(1S,2R,3S,4R)-p-Menthane-1,2,3-triol
|
| Molecular Formula | C10H20O3 | |
| IUPAC Name* |
(1S,2R,3S,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol
|
|
| SMILES |
CC(C)[C@H]1CC[C@]([C@@H]([C@H]1O)O)(C)O
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|
| InChI |
InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3/t7-,8+,9-,10+/m1/s1
|
|
| InChIKey |
NVGQNYUHEDOFOJ-RGOKHQFPSA-N
|
|
| Synonyms |
(1S,2R,3S,4R)-p-Menthane-1,2,3-triol; (-)-(1s,2r,3s,4r)-p-menthane-1,2,3-triol
|
|
| CAS | NA | |
| PubChem CID | 102379889 | |
| 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: | 188.26 | ALogp: | 0.6 |
| 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: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.155 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.499 | Plasma Protein Binding (PPB): | 62.70% |
| Volume Distribution (VD): | 1.03 | Fu: | 40.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.351 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.201 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.316 |
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ADMET: Excretion
| Clearance (CL): | 5.883 | Half-life (T1/2): | 0.73 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.413 | Eye Irritation: | 0.836 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC004915 |  |
1.000 | D04CSZ |  |
0.378 | ||
| ENC004664 |  |
0.481 | D07QKN |  |
0.250 | ||
| ENC005929 |  |
0.472 | D04ZTY |  |
0.212 | ||
| ENC005930 |  |
0.472 | D0Z1FX |  |
0.211 | ||
| ENC002017 |  |
0.434 | D0N1TP |  |
0.211 | ||
| ENC003125 |  |
0.434 | D08SVH |  |
0.211 | ||
| ENC005928 |  |
0.418 | D0M4WA |  |
0.211 | ||
| ENC003050 |  |
0.418 | D0G3SH |  |
0.209 | ||
| ENC000950 |  |
0.378 | D03ZTE |  |
0.209 | ||
| ENC005252 |  |
0.375 | D0L9UU |  |
0.208 | ||