NPs Basic Information
|
Name |
Koninginol D
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-(2,6,6-trimethyloxan-2-yl)phenol
|
|
| SMILES |
CC1(C)CCCC(C)(c2ccc(CO)cc2O)O1
|
|
| InChI |
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3,18-14)12-6-5-11(10-16)9-13(12)17/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1
|
|
| InChIKey |
VGVOGZNGRXPFMW-HNNXBMFYSA-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: | 250.34 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.837 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.327 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.744 | Plasma Protein Binding (PPB): | 85.83% |
| Volume Distribution (VD): | 4.135 | Fu: | 23.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.275 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.833 |
| CYP2D6-inhibitor: | 0.16 | CYP2D6-substrate: | 0.844 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.572 |
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ADMET: Excretion
| Clearance (CL): | 12.986 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.247 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.304 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.481 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC002280 |  |
0.695 | D0T7OW |  |
0.274 | ||
| ENC002187 |  |
0.695 | D0W6DG |  |
0.259 | ||
| ENC003790 |  |
0.437 | D0BA6T |  |
0.257 | ||
| ENC004193 |  |
0.403 | D03XES |  |
0.256 | ||
| ENC004192 |  |
0.403 | D0U0OT |  |
0.254 | ||
| ENC004190 |  |
0.370 | D0K5CB |  |
0.253 | ||
| ENC004191 |  |
0.370 | D02ZJI |  |
0.253 | ||
| ENC004186 |  |
0.357 | D0Y6KO |  |
0.250 | ||
| ENC004187 |  |
0.357 | D0P6VV |  |
0.250 | ||
| ENC003405 |  |
0.357 | D0P7JZ |  |
0.247 | ||