NPs Basic Information
|
Name |
4-(2,4,7-Trioxa-bicyclo[4.1.0]heptan-3-yl)phenol
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
4-(2,4,7-trioxabicyclo[4.1.0]heptan-3-yl)phenol
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|
| SMILES |
C1C2C(O2)OC(O1)C3=CC=C(C=C3)O
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|
| InChI |
InChI=1S/C10H10O4/c11-7-3-1-6(2-4-7)9-12-5-8-10(13-8)14-9/h1-4,8-11H,5H2
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|
| InChIKey |
VAVWPUISYXXUCV-UHFFFAOYSA-N
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|
| Synonyms |
4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl)phenol; CHEBI:141302; 4-(2,4,7-trioxabicyclo[4.1.0]heptan-3-yl)phenol; 4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl) phenol
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|
| CAS | NA | |
| PubChem CID | 129834614 | |
| 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: | 194.18 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.69 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.729 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.266 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.422 | Plasma Protein Binding (PPB): | 38.42% |
| Volume Distribution (VD): | 1.202 | Fu: | 55.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.442 |
| CYP2C19-inhibitor: | 0.166 | CYP2C19-substrate: | 0.667 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.487 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.65 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 1.706 | Half-life (T1/2): | 0.601 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.66 | AMES Toxicity: | 0.931 |
| Rat Oral Acute Toxicity: | 0.638 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.835 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC000818 |  |
0.347 | D03UOT |  |
0.340 | ||
| ENC000086 |  |
0.340 | D0U5QK |  |
0.291 | ||
| ENC001021 |  |
0.340 | D0W1RY |  |
0.286 | ||
| ENC000318 |  |
0.320 | D01CRB |  |
0.267 | ||
| ENC000005 |  |
0.320 | D0R6BI |  |
0.266 | ||
| ENC000200 |  |
0.308 | D0B3QM |  |
0.258 | ||
| ENC000007 |  |
0.308 | D02WAB |  |
0.258 | ||
| ENC000665 |  |
0.308 | D0S2BV |  |
0.258 | ||
| ENC004383 |  |
0.306 | D0H6TP |  |
0.232 | ||
| ENC000740 |  |
0.302 | D0EJ6O |  |
0.222 | ||