NPs Basic Information
|
Name |
3-Ketotauranin
|
| Molecular Formula | C22H28O5 | |
| IUPAC Name* |
2-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
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| SMILES |
C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)(C)C
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|
| InChI |
InChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3/t15-,17-,22+/m0/s1
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| InChIKey |
QMIRFTXAKMDLAF-GIMINZRKSA-N
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|
| Synonyms |
3-Ketotauranin; 1012334-99-4
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|
| CAS | NA | |
| PubChem CID | 24800021 | |
| 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: | 372.5 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.264 | MDCK Permeability: | 0.00000805 |
| Pgp-inhibitor: | 0.368 | Pgp-substrate: | 0.762 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.914 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 95.81% |
| Volume Distribution (VD): | 0.548 | Fu: | 2.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.116 | CYP1A2-substrate: | 0.797 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.333 |
| CYP2C9-inhibitor: | 0.475 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.151 | CYP2D6-substrate: | 0.246 |
| CYP3A4-inhibitor: | 0.218 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 14.904 | Half-life (T1/2): | 0.891 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.268 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.671 |
| Skin Sensitization: | 0.467 | Carcinogencity: | 0.133 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.889 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC003214 |  |
0.753 | D04VIS |  |
0.333 | ||
| ENC002493 |  |
0.735 | D0S0NK |  |
0.287 | ||
| ENC002494 |  |
0.686 | D0D2VS |  |
0.267 | ||
| ENC002492 |  |
0.410 | D0IX6I |  |
0.265 | ||
| ENC000956 |  |
0.369 | D0IL7L |  |
0.254 | ||
| ENC002749 |  |
0.367 | D0I5DS |  |
0.250 | ||
| ENC002172 |  |
0.366 | D0G8BV |  |
0.248 | ||
| ENC002750 |  |
0.355 | D0F2AK |  |
0.241 | ||
| ENC002033 |  |
0.342 | D0X4RS |  |
0.238 | ||
| ENC002491 |  |
0.336 | D04ATM |  |
0.237 | ||