NPs Basic Information
|
Name |
perenniporin A
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
4-[5-(1,2-dihydroxy-2-methylpropyl)furan-3-yl]cyclohexene-1-carboxylicacid
|
|
| SMILES |
CC(C)(O)C(O)c1cc(C2CC=C(C(=O)O)CC2)co1
|
|
| InChI |
InChI=1S/C15H20O5/c1-15(2,19)13(16)12-7-11(8-20-12)9-3-5-10(6-4-9)14(17)18/h5,7-9,13,16,19H,3-4,6H2,1-2H3,(H,17,18)/t9-,13-/m0/s1
|
|
| InChIKey |
QCXMEHMKTLCHLT-ZANVPECISA-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: | 280.32 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.788 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.318 | MDCK Permeability: | 0.00362139 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.152 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.708 | Plasma Protein Binding (PPB): | 91.61% |
| Volume Distribution (VD): | 0.449 | Fu: | 9.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 1.404 | Half-life (T1/2): | 0.777 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.468 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.481 | Maximum Recommended Daily Dose: | 0.59 |
| Skin Sensitization: | 0.034 | Carcinogencity: | 0.239 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.08 |
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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 | ||
| ENC003153 |  |
0.311 | D03KEK |  |
0.254 | ||
| ENC004313 |  |
0.300 | D0BA6T |  |
0.224 | ||
| ENC004005 |  |
0.300 | D02IIW |  |
0.218 | ||
| ENC004009 |  |
0.289 | D0EJ6O |  |
0.217 | ||
| ENC003303 |  |
0.267 | D0P7JZ |  |
0.215 | ||
| ENC004008 |  |
0.266 | D0M8RC |  |
0.215 | ||
| ENC004190 |  |
0.265 | D0T8LY |  |
0.215 | ||
| ENC004191 |  |
0.265 | D0I3RO |  |
0.208 | ||
| ENC003371 |  |
0.265 | D06YPU |  |
0.208 | ||
| ENC004192 |  |
0.262 | D02ZJI |  |
0.207 | ||