NPs Basic Information
|
Name |
Versicoisochromane B
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
(3R)-8-hydroxy-5-(hydroxymethyl)-3,7-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C)CO
|
|
| InChI |
InChI=1S/C12H14O4/c1-6-3-8(5-13)9-4-7(2)16-12(15)10(9)11(6)14/h3,7,13-14H,4-5H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
IVPMBAZIFSYUQO-SSDOTTSWSA-N
|
|
| Synonyms |
Versicoisochromane B
|
|
| CAS | NA | |
| PubChem CID | 156582408 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 222.24 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.723 | Plasma Protein Binding (PPB): | 89.83% |
| Volume Distribution (VD): | 0.776 | Fu: | 9.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.824 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.36 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.391 |
| CYP2D6-inhibitor: | 0.389 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 11.358 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.185 |
| Drug-inuced Liver Injury (DILI): | 0.492 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.496 |
| Skin Sensitization: | 0.562 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.339 |
| Respiratory Toxicity: | 0.142 |
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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 | ||
| ENC002310 |  |
0.615 | D0YH0N |  |
0.269 | ||
| ENC002309 |  |
0.528 | D07MUN |  |
0.267 | ||
| ENC002045 |  |
0.509 | D07MGA |  |
0.238 | ||
| ENC005706 |  |
0.491 | D07AHW |  |
0.233 | ||
| ENC005553 |  |
0.483 | D0S5CH |  |
0.222 | ||
| ENC003934 |  |
0.483 | D09EBS |  |
0.221 | ||
| ENC005703 |  |
0.482 | D0CL9S |  |
0.219 | ||
| ENC005939 |  |
0.473 | D0N0OU |  |
0.211 | ||
| ENC004363 |  |
0.466 | D0P4MT |  |
0.210 | ||
| ENC001305 |  |
0.448 | D0K5CB |  |
0.205 | ||