NPs Basic Information
|
Name |
(–)-(1R,2R,3S,4R)-p-menthane-1,2,3-triol
|
| Molecular Formula | C18H26O6 | |
| IUPAC Name* |
ethyl2-[3,5-dihydroxy-2-(6-hydroxyoctanoyl)phenyl]acetate
|
|
| SMILES |
CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCC(O)CC
|
|
| InChI |
InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3
|
|
| InChIKey |
LSJSBKLACQOMAF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 338.4 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.343 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.943 |
| Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.962 |
| 30% Bioavailability (F30%): | 0.924 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.288 | Plasma Protein Binding (PPB): | 53.38% |
| Volume Distribution (VD): | 0.624 | Fu: | 43.67% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.916 | CYP1A2-substrate: | 0.466 |
| CYP2C19-inhibitor: | 0.791 | CYP2C19-substrate: | 0.098 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.69 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.702 | CYP3A4-substrate: | 0.204 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.762 | Half-life (T1/2): | 0.922 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.512 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.747 |
| Skin Sensitization: | 0.654 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.305 |
| Respiratory Toxicity: | 0.202 |
——————————————————————————————————————————
*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 | ||
| ENC003189 |  |
0.831 | D0G2KD |  |
0.309 | ||
| ENC002055 |  |
0.753 | D05PHH |  |
0.265 | ||
| ENC003027 |  |
0.701 | D0Y6KO |  |
0.261 | ||
| ENC002685 |  |
0.693 | D0D9NY |  |
0.255 | ||
| ENC002047 |  |
0.605 | D01WUA |  |
0.252 | ||
| ENC000964 |  |
0.594 | D03LGG |  |
0.248 | ||
| ENC004671 |  |
0.544 | D0U5CE |  |
0.248 | ||
| ENC005383 |  |
0.532 | D0AY9Q |  |
0.244 | ||
| ENC004669 |  |
0.524 | D0WY9N |  |
0.244 | ||
| ENC003741 |  |
0.524 | D0J1VY |  |
0.242 | ||