NPs Basic Information
|
Name |
Irpexolaceus H
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
5-hydroxy-8-(hydroxymethyl)-6,8-dimethyl-1,3a,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-3-one
|
|
| SMILES |
CC1C(O)CC2C(=O)OCC2=C2CC(C)(CO)CC21
|
|
| InChI |
InChI=1S/C15H22O4/c1-8-10-4-15(2,7-16)5-11(10)12-6-19-14(18)9(12)3-13(8)17/h8-10,13,16-17H,3-7H2,1-2H3/t8-,9-,10+,13-,15-/m0/s1
|
|
| InChIKey |
XIYPZKJCSJOATI-SGESHLDCSA-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: | 266.34 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.78 | MDCK Permeability: | 0.00000579 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.044 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.398 | Plasma Protein Binding (PPB): | 91.33% |
| Volume Distribution (VD): | 3.22 | Fu: | 14.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.678 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.516 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.396 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.269 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 15.706 | Half-life (T1/2): | 0.652 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.457 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.692 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.192 | Carcinogencity: | 0.772 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.227 |
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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 | ||
| ENC002457 |  |
0.408 | D04VIS |  |
0.263 | ||
| ENC004070 |  |
0.384 | D0G6AB |  |
0.253 | ||
| ENC004882 |  |
0.333 | D08PIQ |  |
0.250 | ||
| ENC004784 |  |
0.325 | D0V9DZ |  |
0.238 | ||
| ENC003682 |  |
0.320 | D0CZ1Q |  |
0.238 | ||
| ENC004783 |  |
0.316 | D0I5DS |  |
0.238 | ||
| ENC004916 |  |
0.296 | D07DVK |  |
0.233 | ||
| ENC005043 |  |
0.286 | D0IT2G |  |
0.233 | ||
| ENC003338 |  |
0.284 | D0CW1P |  |
0.233 | ||
| ENC005461 |  |
0.278 | D0F1EX |  |
0.233 | ||