NPs Basic Information
|
Name |
leporine B
|
| Molecular Formula | C21H28O | |
| IUPAC Name* |
3-benzyl-4,5-dimethyl-1-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-1H-isochromene
|
|
| SMILES |
CC=CC1OC(Cc2ccccc2)=C(C)C2C(C)CCCC12
|
|
| InChI |
InChI=1S/C21H28O/c1-4-9-19-18-13-8-10-15(2)21(18)16(3)20(22-19)14-17-11-6-5-7-12-17/h4-7,9,11-12,15,18-19,21H,8,10,13-14H2,1-3H3/b9-4+/t15-,18+,19+,21-/m1/s1
|
|
| InChIKey |
PPOJYJKOBVXSKP-QPMHVRJOSA-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: | 296.45 | ALogp: | 5.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.648 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.584 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.472 | Plasma Protein Binding (PPB): | 97.68% |
| Volume Distribution (VD): | 2.522 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.491 | CYP1A2-substrate: | 0.562 |
| CYP2C19-inhibitor: | 0.862 | CYP2C19-substrate: | 0.673 |
| CYP2C9-inhibitor: | 0.815 | CYP2C9-substrate: | 0.329 |
| CYP2D6-inhibitor: | 0.774 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.934 | CYP3A4-substrate: | 0.777 |
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ADMET: Excretion
| Clearance (CL): | 13.515 | Half-life (T1/2): | 0.08 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.68 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.3 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.073 |
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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 | ||
| ENC004959 |  |
0.552 | D03RZV |  |
0.303 | ||
| ENC001728 |  |
0.319 | D0G1OZ |  |
0.280 | ||
| ENC000825 |  |
0.307 | D0U0RZ |  |
0.274 | ||
| ENC001970 |  |
0.307 | D0L1WV |  |
0.273 | ||
| ENC004822 |  |
0.307 | D0T6SU |  |
0.272 | ||
| ENC005484 |  |
0.307 | D0P6UB |  |
0.270 | ||
| ENC001087 |  |
0.307 | D06PSS |  |
0.270 | ||
| ENC005971 |  |
0.307 | D05OIS |  |
0.265 | ||
| ENC004861 |  |
0.304 | D05BMG |  |
0.264 | ||
| ENC002419 |  |
0.286 | D0T3LF |  |
0.264 | ||