NPs Basic Information
|
Name |
irpexolactin I
|
| Molecular Formula | C15H20O2 | |
| IUPAC Name* |
6,8,8-trimethyl-1,4,5,6,6a,7-hexahydroazuleno[4,5-c]furan-3-one
|
|
| SMILES |
CC1CCC2=C(COC2=O)C2=CC(C)(C)CC21
|
|
| InChI |
InChI=1S/C15H20O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h7,9,11H,4-6,8H2,1-3H3/t9-,11-/m1/s1
|
|
| InChIKey |
TTWZGFVVSYJKKX-MWLCHTKSSA-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: | 232.32 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 97.50% |
| Volume Distribution (VD): | 3.277 | Fu: | 2.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.348 | CYP1A2-substrate: | 0.776 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.218 |
| CYP2C9-inhibitor: | 0.458 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.872 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 11.67 | Half-life (T1/2): | 0.277 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.31 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.65 | Maximum Recommended Daily Dose: | 0.565 |
| Skin Sensitization: | 0.241 | Carcinogencity: | 0.653 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
| ENC004581 |  |
1.000 | D0G6AB |  |
0.267 | ||
| ENC004575 |  |
1.000 | D0F2AK |  |
0.253 | ||
| ENC004582 |  |
1.000 | D04ATM |  |
0.247 | ||
| ENC003682 |  |
0.516 | D0K7LU |  |
0.247 | ||
| ENC002407 |  |
0.391 | D0A2AJ |  |
0.244 | ||
| ENC003151 |  |
0.324 | D0G8BV |  |
0.233 | ||
| ENC003248 |  |
0.306 | D0D2VS |  |
0.227 | ||
| ENC001408 |  |
0.304 | D0H1QY |  |
0.226 | ||
| ENC002920 |  |
0.295 | D0C7JF |  |
0.225 | ||
| ENC001817 |  |
0.294 | D0CZ1Q |  |
0.224 | ||