NPs Basic Information
|
Name |
trans-harzialactone F
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
3-hydroxy-5-phenyloxolan-2-one
|
|
| SMILES |
O=C1OC(c2ccccc2)CC1O
|
|
| InChI |
InChI=1S/C10H10O3/c11-8-6-9(13-10(8)12)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2
|
|
| InChIKey |
TZZZLNZHPDORSR-UHFFFAOYSA-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: | 178.19 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.703 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.043 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 54.92% |
| Volume Distribution (VD): | 1.18 | Fu: | 41.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.388 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.318 |
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ADMET: Excretion
| Clearance (CL): | 5.352 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.186 |
| Drug-inuced Liver Injury (DILI): | 0.747 | AMES Toxicity: | 0.691 |
| Rat Oral Acute Toxicity: | 0.467 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.571 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.922 |
| Respiratory Toxicity: | 0.17 |
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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 | ||
| ENC004861 |  |
0.604 | D0H0HJ |  |
0.477 | ||
| ENC005321 |  |
0.431 | D0D5GG |  |
0.451 | ||
| ENC004793 |  |
0.420 | D06BYV |  |
0.407 | ||
| ENC003112 |  |
0.400 | D0M2MC |  |
0.389 | ||
| ENC004714 |  |
0.400 | D0T6SU |  |
0.375 | ||
| ENC006142 |  |
0.365 | D05EPM |  |
0.362 | ||
| ENC000052 |  |
0.357 | D0CF2Q |  |
0.339 | ||
| ENC000013 |  |
0.348 | D05OIS |  |
0.333 | ||
| ENC004792 |  |
0.340 | D0L1WV |  |
0.323 | ||
| ENC002030 |  |
0.338 | D08FTG |  |
0.323 | ||