NPs Basic Information
|
Name |
Irpexlacte B
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
5-[(2S)-2-hydroxypentyl]furan-2-carbaldehyde
|
|
| SMILES |
CCC[C@@H](CC1=CC=C(O1)C=O)O
|
|
| InChI |
InChI=1S/C10H14O3/c1-2-3-8(12)6-9-4-5-10(7-11)13-9/h4-5,7-8,12H,2-3,6H2,1H3/t8-/m0/s1
|
|
| InChIKey |
NMSLCEMARUXSCV-QMMMGPOBSA-N
|
|
| Synonyms |
Irpexlacte B
|
|
| CAS | NA | |
| PubChem CID | 146682523 | |
| 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: | 1.7 |
| 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: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.97 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.959 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.531 | Plasma Protein Binding (PPB): | 74.52% |
| Volume Distribution (VD): | 1.565 | Fu: | 49.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.751 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.348 | CYP2C19-substrate: | 0.644 |
| CYP2C9-inhibitor: | 0.175 | CYP2C9-substrate: | 0.798 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.669 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.305 |
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ADMET: Excretion
| Clearance (CL): | 9.853 | Half-life (T1/2): | 0.748 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.615 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.458 |
| Skin Sensitization: | 0.281 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.816 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.516 |
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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 | ||
| ENC004044 |  |
0.565 | D0E9CD |  |
0.222 | ||
| ENC001019 |  |
0.525 | D0Y3KG |  |
0.216 | ||
| ENC000412 |  |
0.415 | D02HXS |  |
0.209 | ||
| ENC005393 |  |
0.375 | D01UXC |  |
0.205 | ||
| ENC003474 |  |
0.362 | D0B8WN |  |
0.205 | ||
| ENC004051 |  |
0.344 | D0FN7J |  |
0.203 | ||
| ENC003466 |  |
0.344 | D0X2MB |  |
0.203 | ||
| ENC004050 |  |
0.323 | D06REO |  |
0.203 | ||
| ENC003206 |  |
0.315 | D0HD9K |  |
0.202 | ||
| ENC005352 |  |
0.308 | D09CIQ |  |
0.197 | ||