NPs Basic Information
|
Name |
Versicoisochromane A
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
(3R,4R)-4,8-dihydroxy-3,5,7-trimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1[C@@H](C2=C(C(=C(C=C2C)C)O)C(=O)O1)O
|
|
| InChI |
InChI=1S/C12H14O4/c1-5-4-6(2)10(13)9-8(5)11(14)7(3)16-12(9)15/h4,7,11,13-14H,1-3H3/t7-,11+/m1/s1
|
|
| InChIKey |
SKIZYKCDLRPCCN-HQJQHLMTSA-N
|
|
| Synonyms |
Versicoisochromane A
|
|
| CAS | NA | |
| PubChem CID | 156582407 | |
| 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: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.673 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.87 | Plasma Protein Binding (PPB): | 86.72% |
| Volume Distribution (VD): | 0.643 | Fu: | 9.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.555 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.798 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.184 | CYP2D6-substrate: | 0.328 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 6.309 | Half-life (T1/2): | 0.701 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.604 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.155 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.23 |
| Respiratory Toxicity: | 0.211 |
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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 | ||
| ENC004881 |  |
0.608 | D0FA2O |  |
0.236 | ||
| ENC003225 |  |
0.608 | D09EBS |  |
0.224 | ||
| ENC005567 |  |
0.608 | D0N0OU |  |
0.214 | ||
| ENC005568 |  |
0.608 | D0K7LU |  |
0.213 | ||
| ENC004880 |  |
0.608 | D07MGA |  |
0.212 | ||
| ENC004991 |  |
0.556 | D03KXY |  |
0.208 | ||
| ENC005556 |  |
0.500 | D0S5CH |  |
0.208 | ||
| ENC005535 |  |
0.491 | D0CL9S |  |
0.205 | ||
| ENC004364 |  |
0.466 | D01XWG |  |
0.198 | ||
| ENC002669 |  |
0.466 | D04TDQ |  |
0.198 | ||