NPs Basic Information
|
Name |
2-(12S-hydroxypropyl)-3-hydroxy-methyl-6-hydroxy-7-methoxychromone
|
| Molecular Formula | C15H18O5 | |
| IUPAC Name* |
6-hydroxy-3-(hydroxymethyl)-7-methoxy-2-(2-methylpropyl)chromen-4-one
|
|
| SMILES |
COc1cc2oc(CC(C)C)c(CO)c(=O)c2cc1O
|
|
| InChI |
InChI=1S/C15H18O5/c1-8(2)4-12-10(7-16)15(18)9-5-11(17)14(19-3)6-13(9)20-12/h5-6,8,16-17H,4,7H2,1-3H3
|
|
| InChIKey |
MIVGBBFKEZUTPD-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 278.3 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.898 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.708 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.799 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.311 | Plasma Protein Binding (PPB): | 88.24% |
| Volume Distribution (VD): | 0.817 | Fu: | 18.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.182 | CYP2C19-substrate: | 0.468 |
| CYP2C9-inhibitor: | 0.463 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.232 | CYP2D6-substrate: | 0.601 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 6.874 | Half-life (T1/2): | 0.903 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.644 |
| Drug-inuced Liver Injury (DILI): | 0.883 | AMES Toxicity: | 0.538 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.316 |
| Skin Sensitization: | 0.453 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.201 |
| Respiratory Toxicity: | 0.243 |
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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 | ||
| ENC005902 |  |
0.493 | D06GCK |  |
0.295 | ||
| ENC003860 |  |
0.487 | D0QD1G |  |
0.290 | ||
| ENC002207 |  |
0.471 | D0G5UB |  |
0.281 | ||
| ENC004732 |  |
0.471 | D07MGA |  |
0.278 | ||
| ENC002335 |  |
0.449 | D0U5CE |  |
0.264 | ||
| ENC002878 |  |
0.419 | D03LGG |  |
0.264 | ||
| ENC004502 |  |
0.417 | D09PJX |  |
0.255 | ||
| ENC005361 |  |
0.416 | D0E9CD |  |
0.254 | ||
| ENC001773 |  |
0.416 | D0O6KE |  |
0.250 | ||
| ENC003466 |  |
0.408 | D04UTT |  |
0.245 | ||