NPs Basic Information
|
Name |
Irpexlacte C
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
5-[(1S)-1-hydroxypentyl]furan-2-carbaldehyde
|
|
| SMILES |
CCCC[C@@H](C1=CC=C(O1)C=O)O
|
|
| InChI |
InChI=1S/C10H14O3/c1-2-3-4-9(12)10-6-5-8(7-11)13-10/h5-7,9,12H,2-4H2,1H3/t9-/m0/s1
|
|
| InChIKey |
PLSPDCOVMUIBGX-VIFPVBQESA-N
|
|
| Synonyms |
Irpexlacte C
|
|
| CAS | NA | |
| PubChem CID | 146682524 | |
| 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: | 182.22 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.712 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.671 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.301 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.383 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 80.97% |
| Volume Distribution (VD): | 0.598 | Fu: | 44.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.927 | CYP1A2-substrate: | 0.849 |
| CYP2C19-inhibitor: | 0.606 | CYP2C19-substrate: | 0.254 |
| CYP2C9-inhibitor: | 0.429 | CYP2C9-substrate: | 0.637 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.582 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.301 |
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ADMET: Excretion
| Clearance (CL): | 8.315 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.428 | AMES Toxicity: | 0.656 |
| Rat Oral Acute Toxicity: | 0.707 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.196 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.906 |
| Respiratory Toxicity: | 0.545 |
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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 | ||
| ENC004043 |  |
0.565 | D02HXS |  |
0.246 | ||
| ENC005564 |  |
0.453 | D02MLW |  |
0.241 | ||
| ENC001019 |  |
0.419 | D0E9CD |  |
0.222 | ||
| ENC000412 |  |
0.415 | D06OIV |  |
0.214 | ||
| ENC006023 |  |
0.351 | D0O6IU |  |
0.211 | ||
| ENC003693 |  |
0.333 | D04PHC |  |
0.203 | ||
| ENC002549 |  |
0.333 | D08HQK |  |
0.203 | ||
| ENC000617 |  |
0.321 | D01WUA |  |
0.198 | ||
| ENC002550 |  |
0.319 | D09CIQ |  |
0.197 | ||
| ENC000980 |  |
0.305 | D02XJY |  |
0.197 | ||