NPs Basic Information
|
Name |
Decarboxycitrinin
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
(3R,4S)-6-hydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-8-one
|
|
| SMILES |
C[C@@H]1[C@H](OC=C2C1=C(C(=CC2=O)O)C)C
|
|
| InChI |
InChI=1S/C12H14O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4-6,8,13H,1-3H3/t6-,8-/m1/s1
|
|
| InChIKey |
MJLPABYHARXSNJ-HTRCEHHLSA-N
|
|
| Synonyms |
Decarboxycitrinin; (3R,4S)-6-hydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-8-one
|
|
| CAS | NA | |
| PubChem CID | 15558785 | |
| 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: | 206.24 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.83 | MDCK Permeability: | 0.00000424 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.224 |
| 30% Bioavailability (F30%): | 0.641 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 90.66% |
| Volume Distribution (VD): | 1.052 | Fu: | 14.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.992 | CYP1A2-substrate: | 0.807 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.271 |
| CYP2C9-inhibitor: | 0.257 | CYP2C9-substrate: | 0.851 |
| CYP2D6-inhibitor: | 0.809 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.418 | CYP3A4-substrate: | 0.289 |
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ADMET: Excretion
| Clearance (CL): | 11.474 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.407 |
| Drug-inuced Liver Injury (DILI): | 0.787 | AMES Toxicity: | 0.95 |
| Rat Oral Acute Toxicity: | 0.109 | Maximum Recommended Daily Dose: | 0.557 |
| Skin Sensitization: | 0.489 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.651 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.898 |
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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 | ||
| ENC002805 |  |
0.554 | D0K7LU |  |
0.271 | ||
| ENC006135 |  |
0.317 | D0N0OU |  |
0.222 | ||
| ENC006134 |  |
0.317 | D03GET |  |
0.206 | ||
| ENC004880 |  |
0.311 | D0FA2O |  |
0.192 | ||
| ENC004881 |  |
0.311 | D06GIP |  |
0.190 | ||
| ENC005568 |  |
0.311 | D0H6VY |  |
0.188 | ||
| ENC005567 |  |
0.311 | D0U7GP |  |
0.186 | ||
| ENC003225 |  |
0.311 | D01JGV |  |
0.186 | ||
| ENC003584 |  |
0.302 | D0Z8EX |  |
0.183 | ||
| ENC004363 |  |
0.302 | D0P1FO |  |
0.182 | ||