NPs Basic Information
|
Name |
Terreprenphenol C
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxybenzaldehyde
|
|
| SMILES |
CC1([C@H](O1)CC2=C(C=CC(=C2)C=O)O)C
|
|
| InChI |
InChI=1S/C12H14O3/c1-12(2)11(15-12)6-9-5-8(7-13)3-4-10(9)14/h3-5,7,11,14H,6H2,1-2H3/t11-/m1/s1
|
|
| InChIKey |
YXWOLCNTKPOXHQ-LLVKDONJSA-N
|
|
| Synonyms |
Terreprenphenol C
|
|
| CAS | NA | |
| PubChem CID | 156582150 | |
| 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: | 206.24 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.61 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.517 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.117 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.793 | Plasma Protein Binding (PPB): | 73.07% |
| Volume Distribution (VD): | 1.017 | Fu: | 17.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.675 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.161 | CYP2C19-substrate: | 0.32 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.738 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.51 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 7.432 | Half-life (T1/2): | 0.705 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.157 |
| Drug-inuced Liver Injury (DILI): | 0.102 | AMES Toxicity: | 0.441 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.529 | Carcinogencity: | 0.662 |
| Eye Corrosion: | 0.919 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.624 |
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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 | ||
| ENC004350 |  |
0.640 | D0E9CD |  |
0.429 | ||
| ENC004988 |  |
0.529 | D0V9EN |  |
0.293 | ||
| ENC000068 |  |
0.458 | D0K5CB |  |
0.269 | ||
| ENC002986 |  |
0.373 | D02ZJI |  |
0.269 | ||
| ENC000734 |  |
0.367 | D0C4YC |  |
0.255 | ||
| ENC000696 |  |
0.340 | D06GIP |  |
0.255 | ||
| ENC002376 |  |
0.337 | D0BA6T |  |
0.254 | ||
| ENC004987 |  |
0.333 | D0YF3X |  |
0.254 | ||
| ENC001090 |  |
0.333 | D04PHC |  |
0.250 | ||
| ENC001472 |  |
0.333 | D0T7OW |  |
0.250 | ||