NPs Basic Information
|
Name |
guhypoxylonol C
|
| Molecular Formula | C13H18O3 | |
| IUPAC Name* |
3,4,5,6-tetramethyl-3,4-dihydro-1H-isochromene-7,8-diol
|
|
| SMILES |
Cc1c(C)c2c(c(O)c1O)COC(C)C2C
|
|
| InChI |
InChI=1S/C13H18O3/c1-6-7(2)12(14)13(15)10-5-16-9(4)8(3)11(6)10/h8-9,14-15H,5H2,1-4H3/t8-,9+/m1/s1
|
|
| InChIKey |
OZKBRYKHHSAYAB-BDAKNGLRSA-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: | 222.28 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.711 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.463 | Plasma Protein Binding (PPB): | 96.20% |
| Volume Distribution (VD): | 1.711 | Fu: | 3.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.204 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.403 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.382 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.333 |
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ADMET: Excretion
| Clearance (CL): | 11.549 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.35 |
| Drug-inuced Liver Injury (DILI): | 0.212 | AMES Toxicity: | 0.253 |
| Rat Oral Acute Toxicity: | 0.43 | Maximum Recommended Daily Dose: | 0.449 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.512 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.464 |
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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 | ||
| ENC000945 |  |
0.400 | D09EBS |  |
0.224 | ||
| ENC003029 |  |
0.386 | D06XZW |  |
0.208 | ||
| ENC002071 |  |
0.375 | D0O1UZ |  |
0.193 | ||
| ENC003148 |  |
0.375 | D0P1FO |  |
0.191 | ||
| ENC005415 |  |
0.375 | D01XWG |  |
0.189 | ||
| ENC004506 |  |
0.362 | D01XDL |  |
0.186 | ||
| ENC002023 |  |
0.362 | D0K7LU |  |
0.182 | ||
| ENC004984 |  |
0.362 | D0H6QU |  |
0.179 | ||
| ENC003584 |  |
0.355 | D0C9XJ |  |
0.175 | ||
| ENC002391 |  |
0.351 | D07VLY |  |
0.175 | ||