NPs Basic Information
|
Name |
(+)-(10R)-7-hydroxy-3-(2-hydroxy-propyl)-5,6-dimethyl-isochromen-1-one
|
| Molecular Formula | C14H16O4 | |
| IUPAC Name* |
7-hydroxy-3-(2-hydroxypropyl)-5,6-dimethylisochromen-1-one
|
|
| SMILES |
Cc1c(O)cc2c(=O)oc(CC(C)O)cc2c1C
|
|
| InChI |
InChI=1S/C14H16O4/c1-7(15)4-10-5-11-8(2)9(3)13(16)6-12(11)14(17)18-10/h5-7,15-16H,4H2,1-3H3/t7-/m1/s1
|
|
| InChIKey |
DPATWVFAIKWKPY-SSDOTTSWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 248.28 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.857 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.862 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.855 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 88.43% |
| Volume Distribution (VD): | 0.586 | Fu: | 12.36% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.296 | CYP2C19-substrate: | 0.533 |
| CYP2C9-inhibitor: | 0.353 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.287 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.493 | Half-life (T1/2): | 0.504 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.43 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.478 | Carcinogencity: | 0.081 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.894 |
| Respiratory Toxicity: | 0.099 |
——————————————————————————————————————————
*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 | ||
| ENC005179 |  |
0.649 | D0FA2O |  |
0.301 | ||
| ENC002813 |  |
0.608 | D0G5UB |  |
0.256 | ||
| ENC003541 |  |
0.600 | D0O6KE |  |
0.253 | ||
| ENC005162 |  |
0.547 | D0Z1WA |  |
0.250 | ||
| ENC001632 |  |
0.492 | D06GIP |  |
0.242 | ||
| ENC005211 |  |
0.492 | D0JO3U |  |
0.237 | ||
| ENC001569 |  |
0.492 | D0L5FY |  |
0.233 | ||
| ENC004556 |  |
0.492 | D0G4KG |  |
0.232 | ||
| ENC005232 |  |
0.478 | D06GCK |  |
0.232 | ||
| ENC005306 |  |
0.469 | D0U3YB |  |
0.227 | ||