NPs Basic Information
|
Name |
trans-harzialactone A
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
5-benzyl-3-hydroxyoxolan-2-one
|
|
| SMILES |
O=C1OC(Cc2ccccc2)CC1O
|
|
| InChI |
InChI=1S/C11H12O3/c12-10-7-9(14-11(10)13)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m1/s1
|
|
| InChIKey |
QDWGWZDQSRYLTG-NXEZZACHSA-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: | 192.21 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.591 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.18 | Plasma Protein Binding (PPB): | 60.45% |
| Volume Distribution (VD): | 1.141 | Fu: | 38.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.289 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.782 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.308 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.443 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.48 |
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ADMET: Excretion
| Clearance (CL): | 6.249 | Half-life (T1/2): | 0.906 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.748 | AMES Toxicity: | 0.715 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.296 |
| Skin Sensitization: | 0.486 | Carcinogencity: | 0.526 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.078 |
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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 | ||
| ENC004862 |  |
0.604 | D05OIS |  |
0.432 | ||
| ENC005847 |  |
0.446 | D0R1CR |  |
0.377 | ||
| ENC002030 |  |
0.446 | D0T3LF |  |
0.360 | ||
| ENC001970 |  |
0.438 | D05BMG |  |
0.360 | ||
| ENC004822 |  |
0.438 | D0H0HJ |  |
0.360 | ||
| ENC000014 |  |
0.432 | D03RZV |  |
0.357 | ||
| ENC001910 |  |
0.431 | D0P9AC |  |
0.353 | ||
| ENC000054 |  |
0.417 | D0D5GG |  |
0.351 | ||
| ENC000053 |  |
0.404 | D0U0RZ |  |
0.346 | ||
| ENC000128 |  |
0.404 | D0P6UB |  |
0.340 | ||