NPs Basic Information
|
Name |
Keto diol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
|
|
| SMILES |
CC1=CC2C(C(C)C)CCC(C)(O)C2CC1O
|
|
| InChI |
InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
|
|
| InChIKey |
DGZPYTSARMEKSO-BTFPBAQTSA-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: | 238.37 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.42 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.105 |
| 30% Bioavailability (F30%): | 0.118 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.853 | Plasma Protein Binding (PPB): | 83.63% |
| Volume Distribution (VD): | 1.161 | Fu: | 9.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.425 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.113 | CYP2C9-substrate: | 0.432 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.54 |
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ADMET: Excretion
| Clearance (CL): | 15.255 | Half-life (T1/2): | 0.167 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.2 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.167 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.109 |
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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 | ||
| ENC002146 |  |
1.000 | D04CSZ |  |
0.345 | ||
| ENC005927 |  |
1.000 | D0P0HT |  |
0.245 | ||
| ENC005887 |  |
0.727 | D04GJN |  |
0.242 | ||
| ENC002090 |  |
0.676 | D06AEO |  |
0.234 | ||
| ENC002691 |  |
0.648 | D08SVH |  |
0.233 | ||
| ENC003134 |  |
0.562 | D0G5CF |  |
0.233 | ||
| ENC003574 |  |
0.562 | D08PIQ |  |
0.229 | ||
| ENC005466 |  |
0.562 | D0I2SD |  |
0.228 | ||
| ENC005891 |  |
0.541 | D04SFH |  |
0.228 | ||
| ENC005890 |  |
0.541 | D0Z1FX |  |
0.224 | ||