NPs Basic Information
|
Name |
Leptosphin B
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
2-[(3S,4R)-4-(2-ethenyl-4,4-dimethylcyclopenten-1-yl)-2-oxooxolan-3-yl]acetic acid
|
|
| SMILES |
CC1(CC(=C(C1)[C@@H]2COC(=O)[C@H]2CC(=O)O)C=C)C
|
|
| InChI |
InChI=1S/C15H20O4/c1-4-9-6-15(2,3)7-11(9)12-8-19-14(18)10(12)5-13(16)17/h4,10,12H,1,5-8H2,2-3H3,(H,16,17)/t10-,12+/m0/s1
|
|
| InChIKey |
VCZFVDKNJCQIKO-CMPLNLGQSA-N
|
|
| Synonyms |
Leptosphin B
|
|
| CAS | NA | |
| PubChem CID | 146683427 | |
| 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: | 264.32 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.148 | MDCK Permeability: | 0.00003170 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 96.00% |
| Volume Distribution (VD): | 0.243 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.248 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.142 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 3.344 | Half-life (T1/2): | 0.86 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.395 |
| Drug-inuced Liver Injury (DILI): | 0.439 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.852 | Maximum Recommended Daily Dose: | 0.089 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.763 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.618 |
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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 | ||
| ENC000333 |  |
0.273 | D04VIS |  |
0.227 | ||
| ENC005663 |  |
0.272 | D06HLY |  |
0.224 | ||
| ENC003143 |  |
0.268 | D0F2AK |  |
0.216 | ||
| ENC002902 |  |
0.262 | D0G6AB |  |
0.215 | ||
| ENC005547 |  |
0.262 | D04ATM |  |
0.212 | ||
| ENC005986 |  |
0.258 | D0IX6I |  |
0.208 | ||
| ENC003682 |  |
0.256 | D0IL7L |  |
0.208 | ||
| ENC003613 |  |
0.253 | D08BYK |  |
0.208 | ||
| ENC003795 |  |
0.253 | D0M1VC |  |
0.204 | ||
| ENC002578 |  |
0.250 | D0I5DS |  |
0.204 | ||