NPs Basic Information
|
Name |
3-(3-(hydroxymethyl)-5-methoxy-1H-isochromen-7-yl)propan-1-ol
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
3-[3-(hydroxymethyl)-5-methoxy-1H-isochromen-7-yl]propan-1-ol
|
|
| SMILES |
COc1cc(CCCO)cc2c1C=C(CO)OC2
|
|
| InChI |
InChI=1S/C14H18O4/c1-17-14-6-10(3-2-4-15)5-11-9-18-12(8-16)7-13(11)14/h5-7,15-16H,2-4,8-9H2,1H3
|
|
| InChIKey |
OZXLDWIKLHQWBF-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: | 250.29 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.839 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.464 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.303 | Pgp-substrate: | 0.283 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.667 | Plasma Protein Binding (PPB): | 43.19% |
| Volume Distribution (VD): | 1.448 | Fu: | 29.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.71 | CYP1A2-substrate: | 0.485 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.384 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.343 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.383 |
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ADMET: Excretion
| Clearance (CL): | 9.502 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.467 |
| Drug-inuced Liver Injury (DILI): | 0.369 | AMES Toxicity: | 0.859 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.882 | Carcinogencity: | 0.769 |
| Eye Corrosion: | 0.04 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.237 |
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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 | ||
| ENC004467 |  |
0.632 | D0O1UZ |  |
0.253 | ||
| ENC006000 |  |
0.625 | D0P1FO |  |
0.250 | ||
| ENC006003 |  |
0.486 | D0Q9ON |  |
0.247 | ||
| ENC000507 |  |
0.355 | D01SAT |  |
0.245 | ||
| ENC005637 |  |
0.311 | D0U5CE |  |
0.231 | ||
| ENC003693 |  |
0.301 | D03LGG |  |
0.231 | ||
| ENC006023 |  |
0.296 | D06QKV |  |
0.218 | ||
| ENC005944 |  |
0.295 | D07MGA |  |
0.217 | ||
| ENC004979 |  |
0.295 | D04UTT |  |
0.217 | ||
| ENC005636 |  |
0.293 | D0U0VU |  |
0.211 | ||