NPs Basic Information
|
Name |
2-heptyloctahydro-1H-indene-1,3,4-triol
|
| Molecular Formula | C16H30O3 | |
| IUPAC Name* |
2-heptyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,3,4-triol
|
|
| SMILES |
CCCCCCCC1C(O)C2CCCC(O)C2C1O
|
|
| InChI |
InChI=1S/C16H30O3/c1-2-3-4-5-6-8-12-15(18)11-9-7-10-13(17)14(11)16(12)19/h11-19H,2-10H2,1H3
|
|
| InChIKey |
JFWUFIBDAPLDJV-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: | 270.41 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.649 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.822 | MDCK Permeability: | 0.00008620 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.46 | 20% Bioavailability (F20%): | 0.49 |
| 30% Bioavailability (F30%): | 0.902 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.311 | Plasma Protein Binding (PPB): | 89.75% |
| Volume Distribution (VD): | 0.83 | Fu: | 4.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.712 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.215 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 8.502 | Half-life (T1/2): | 0.169 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.082 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.225 | Maximum Recommended Daily Dose: | 0.207 |
| Skin Sensitization: | 0.542 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.908 |
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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 | ||
| ENC005832 |  |
0.392 | D0XN8C |  |
0.400 | ||
| ENC002302 |  |
0.386 | D0HR8Z |  |
0.329 | ||
| ENC001162 |  |
0.381 | D09SRR |  |
0.306 | ||
| ENC002066 |  |
0.373 | D0I4DQ |  |
0.298 | ||
| ENC005831 |  |
0.363 | D00CTS |  |
0.283 | ||
| ENC004173 |  |
0.360 | D0H2YX |  |
0.271 | ||
| ENC005833 |  |
0.346 | D01WUA |  |
0.269 | ||
| ENC006036 |  |
0.345 | D0V0IX |  |
0.268 | ||
| ENC003186 |  |
0.345 | D09ANG |  |
0.257 | ||
| ENC004722 |  |
0.343 | D0N3NO |  |
0.233 | ||