NPs Basic Information
|
Name |
cytospomarin
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
6,8-dihydroxy-3-(2-hydroxypropyl)-5-methoxyisochromen-1-one
|
|
| SMILES |
COc1c(O)cc(O)c2c(=O)oc(CC(C)O)cc12
|
|
| InChI |
InChI=1S/C13H14O6/c1-6(14)3-7-4-8-11(13(17)19-7)9(15)5-10(16)12(8)18-2/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1
|
|
| InChIKey |
XENDLZBDSJJLMT-LURJTMIESA-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: | 266.25 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.78 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.913 |
| Human Intestinal Absorption (HIA): | 0.064 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 79.33% |
| Volume Distribution (VD): | 0.802 | Fu: | 21.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.924 |
| CYP2C19-inhibitor: | 0.061 | CYP2C19-substrate: | 0.182 |
| CYP2C9-inhibitor: | 0.309 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.101 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 10.526 | Half-life (T1/2): | 0.769 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.815 | AMES Toxicity: | 0.176 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.112 |
| Skin Sensitization: | 0.621 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.698 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
| ENC004675 |  |
0.679 | D06GCK |  |
0.319 | ||
| ENC005232 |  |
0.619 | D07MGA |  |
0.287 | ||
| ENC001632 |  |
0.613 | D0G4KG |  |
0.284 | ||
| ENC005211 |  |
0.613 | D04AIT |  |
0.282 | ||
| ENC003541 |  |
0.597 | D0K8KX |  |
0.276 | ||
| ENC004556 |  |
0.590 | D0U0OT |  |
0.264 | ||
| ENC001569 |  |
0.590 | D0I8FI |  |
0.264 | ||
| ENC005802 |  |
0.547 | D0U3YB |  |
0.261 | ||
| ENC005179 |  |
0.516 | D02FCQ |  |
0.250 | ||
| ENC002072 |  |
0.493 | D08HUC |  |
0.247 | ||