NPs Basic Information
|
Name |
aspilactonol I
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
4-(2,3-dihydroxybutyl)-2-methyl-2H-furan-5-one
|
|
| SMILES |
CC1C=C(CC(O)C(C)O)C(=O)O1
|
|
| InChI |
InChI=1S/C9H14O4/c1-5-3-7(9(12)13-5)4-8(11)6(2)10/h3,5-6,8,10-11H,4H2,1-2H3/t5-,6+,8-/m1/s1
|
|
| InChIKey |
ABBRWUBWDNUIEE-GKROBHDKSA-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: | 186.21 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.907 | MDCK Permeability: | 0.00056356 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.712 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.205 | Plasma Protein Binding (PPB): | 71.40% |
| Volume Distribution (VD): | 2.528 | Fu: | 39.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.256 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.792 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.535 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 13.518 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.075 | Carcinogencity: | 0.227 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC002575 |  |
0.545 | D07AHW |  |
0.250 | ||
| ENC001016 |  |
0.526 | D0Q9YT |  |
0.212 | ||
| ENC002367 |  |
0.511 | D0S2IQ |  |
0.206 | ||
| ENC005105 |  |
0.435 | D00NPP |  |
0.205 | ||
| ENC002190 |  |
0.356 | D0R2KF |  |
0.197 | ||
| ENC000874 |  |
0.342 | D0R1QE |  |
0.194 | ||
| ENC005353 |  |
0.310 | D0I8FI |  |
0.194 | ||
| ENC003800 |  |
0.306 | D02UFG |  |
0.194 | ||
| ENC005201 |  |
0.305 | D0V5IW |  |
0.193 | ||
| ENC005858 |  |
0.305 | D0Z1WA |  |
0.182 | ||