NPs Basic Information
|
Name |
Sorrentanone
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
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|
| SMILES |
C/C=C/C=C/C(=O)C1=C(C(=O)C(=O)C(=C1O)C)C
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| InChI |
InChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3/b5-4+,7-6+
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|
| InChIKey |
QPJFEVOJXXMYHH-YTXTXJHMSA-N
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|
| Synonyms |
sorrentanone; CHEMBL463324; 4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethyl-1,2-benzoquinone; 4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
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|
| CAS | NA | |
| PubChem CID | 11776653 | |
| ChEMBL ID | CHEMBL463324 |
*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: | 246.26 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.359 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.059 | MDCK Permeability: | 0.00000834 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.788 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 96.52% |
| Volume Distribution (VD): | 0.92 | Fu: | 5.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.847 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.287 | CYP2C9-substrate: | 0.456 |
| CYP2D6-inhibitor: | 0.279 | CYP2D6-substrate: | 0.284 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.132 |
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ADMET: Excretion
| Clearance (CL): | 5.589 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.478 |
| Drug-inuced Liver Injury (DILI): | 0.876 | AMES Toxicity: | 0.839 |
| Rat Oral Acute Toxicity: | 0.376 | Maximum Recommended Daily Dose: | 0.898 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.704 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.734 |
| Respiratory Toxicity: | 0.888 |
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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 | ||
| ENC001362 |  |
0.481 | D0H6VY |  |
0.221 | ||
| ENC001748 |  |
0.460 | D05QDC |  |
0.220 | ||
| ENC002528 |  |
0.460 | D0B9EJ |  |
0.211 | ||
| ENC003757 |  |
0.386 | D0Y0GH |  |
0.204 | ||
| ENC005051 |  |
0.386 | D0WY9N |  |
0.195 | ||
| ENC005052 |  |
0.370 | D0B1IP |  |
0.194 | ||
| ENC004624 |  |
0.354 | D0MM8N |  |
0.189 | ||
| ENC000670 |  |
0.333 | D0T3NY |  |
0.189 | ||
| ENC003525 |  |
0.333 | D0H2ZW |  |
0.187 | ||
| ENC003500 |  |
0.327 | D0G7FJ |  |
0.183 | ||