NPs Basic Information
|
Name |
(-)‐Terredionol (6‐Hydroxytoluquinol hydrate)
|
| Molecular Formula | C7H10O4 | |
| IUPAC Name* |
3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one
|
|
| SMILES |
CC1=C(O)C(O)CC(O)C1=O
|
|
| InChI |
InChI=1S/C7H10O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4-5,8-10H,2H2,1H3
|
|
| InChIKey |
FSNFAWQNUAVIBX-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 158.15 | ALogp: | -0.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.462 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00084910 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.659 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.323 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 27.06% |
| Volume Distribution (VD): | 0.308 | Fu: | 63.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.31 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.458 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 6.131 | Half-life (T1/2): | 0.512 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.415 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.187 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.116 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.416 |
| Respiratory Toxicity: | 0.313 |
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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 | ||
| ENC003046 |  |
0.487 | D0CL9S |  |
0.233 | ||
| ENC001083 |  |
0.435 | D07AHW |  |
0.229 | ||
| ENC006048 |  |
0.435 | D0N0OU |  |
0.200 | ||
| ENC006049 |  |
0.435 | D0R2KF |  |
0.197 | ||
| ENC003178 |  |
0.425 | D03KXY |  |
0.197 | ||
| ENC000868 |  |
0.385 | D09PZO |  |
0.194 | ||
| ENC004403 |  |
0.320 | D0TS1Z |  |
0.194 | ||
| ENC003594 |  |
0.302 | D0Z1FX |  |
0.192 | ||
| ENC004788 |  |
0.296 | D0Z4EI |  |
0.188 | ||
| ENC000788 |  |
0.295 | D04VIS |  |
0.185 | ||