NPs Basic Information
|
Name |
(4R,5R,6S)-3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
|
| Molecular Formula | C7H10O5 | |
| IUPAC Name* |
(4R,5R,6S)-3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
|
|
| SMILES |
CC1=C([C@@H]([C@H]([C@@H](C1=O)O)O)O)O
|
|
| InChI |
InChI=1S/C7H10O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5-8,10-12H,1H3/t5-,6+,7+/m0/s1
|
|
| InChIKey |
KUMBPQQUJPNQLZ-RRKCRQDMSA-N
|
|
| Synonyms |
73864-00-3; Terremutin hydrate; (4R,5R,6S)-3,4,5,6-Tetrahydroxy-2-methyl-2-cyclohexen-1-one
|
|
| CAS | NA | |
| PubChem CID | 90475719 | |
| 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: | 174.15 | ALogp: | -2.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.379 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.324 | MDCK Permeability: | 0.00126662 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.588 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.107 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.904 | Plasma Protein Binding (PPB): | 27.59% |
| Volume Distribution (VD): | 0.299 | Fu: | 56.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.085 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.411 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 1.739 | Half-life (T1/2): | 0.567 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.515 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.065 |
| Respiratory Toxicity: | 0.267 |
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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 | ||
| ENC003178 |  |
0.513 | D07AHW |  |
0.245 | ||
| ENC005552 |  |
0.487 | D07HZY |  |
0.244 | ||
| ENC000868 |  |
0.302 | D05ZYM |  |
0.232 | ||
| ENC002664 |  |
0.302 | D03KXY |  |
0.230 | ||
| ENC003001 |  |
0.302 | D0Z4EI |  |
0.229 | ||
| ENC003445 |  |
0.292 | D0MU9L |  |
0.229 | ||
| ENC003431 |  |
0.288 | D07NSU |  |
0.220 | ||
| ENC005293 |  |
0.288 | D0H2RI |  |
0.220 | ||
| ENC004788 |  |
0.286 | D0H3KI |  |
0.220 | ||
| ENC004399 |  |
0.283 | D0G5AG |  |
0.219 | ||