NPs Basic Information
|
Name |
guhypoxylonol B
|
| Molecular Formula | C12H16O3 | |
| IUPAC Name* |
4,5-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
|
|
| SMILES |
COc1cccc2c1C(OC)CCC2O
|
|
| InChI |
InChI=1S/C12H16O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-5,9,11,13H,6-7H2,1-2H3/t9-,11-/m0/s1
|
|
| InChIKey |
HZNJDPAXSSMGPK-ONGXEEELSA-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: | 208.26 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.812 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.531 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.785 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.705 | Plasma Protein Binding (PPB): | 20.81% |
| Volume Distribution (VD): | 1.902 | Fu: | 51.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.922 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.927 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.887 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.71 |
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ADMET: Excretion
| Clearance (CL): | 7.681 | Half-life (T1/2): | 0.492 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.249 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.644 |
| Rat Oral Acute Toxicity: | 0.186 | Maximum Recommended Daily Dose: | 0.709 |
| Skin Sensitization: | 0.446 | Carcinogencity: | 0.351 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.196 |
| Respiratory Toxicity: | 0.488 |
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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 | ||
| ENC005713 |  |
0.688 | D09GYT |  |
0.281 | ||
| ENC002628 |  |
0.688 | D0T6RC |  |
0.265 | ||
| ENC002458 |  |
0.500 | D0E9CD |  |
0.263 | ||
| ENC003969 |  |
0.473 | D0W8SB |  |
0.263 | ||
| ENC004394 |  |
0.473 | D0R9VR |  |
0.259 | ||
| ENC005842 |  |
0.473 | D05SHK |  |
0.259 | ||
| ENC005721 |  |
0.473 | D06TQZ |  |
0.258 | ||
| ENC005841 |  |
0.473 | D05GKD |  |
0.250 | ||
| ENC004096 |  |
0.425 | D03DIG |  |
0.250 | ||
| ENC000168 |  |
0.412 | D02XJY |  |
0.247 | ||