NPs Basic Information
|
Name |
cladoscyclitol C
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
|
|
| SMILES |
CCCCCC1=C(CO)C(O)C(O)CC1O
|
|
| InChI |
InChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1
|
|
| InChIKey |
XUROSAIBLRQNMC-QJPTWQEYSA-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: | 230.3 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.415 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.913 | MDCK Permeability: | 0.00058296 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.075 |
| Human Intestinal Absorption (HIA): | 0.797 | 20% Bioavailability (F20%): | 0.523 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.345 | Plasma Protein Binding (PPB): | 47.41% |
| Volume Distribution (VD): | 1.244 | Fu: | 48.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.061 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.251 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 2.23 | Half-life (T1/2): | 0.635 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.513 | AMES Toxicity: | 0.228 |
| Rat Oral Acute Toxicity: | 0.143 | Maximum Recommended Daily Dose: | 0.226 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.093 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.066 |
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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 | ||
| ENC004772 |  |
0.630 | D0HR8Z |  |
0.361 | ||
| ENC004770 |  |
0.548 | D0Z4EI |  |
0.263 | ||
| ENC004325 |  |
0.375 | D0V0IX |  |
0.256 | ||
| ENC002066 |  |
0.368 | D0D0ZD |  |
0.250 | ||
| ENC004324 |  |
0.367 | D01WUA |  |
0.245 | ||
| ENC004172 |  |
0.367 | D06FEA |  |
0.244 | ||
| ENC004171 |  |
0.367 | D0I4DQ |  |
0.244 | ||
| ENC004174 |  |
0.354 | D0XN8C |  |
0.244 | ||
| ENC004175 |  |
0.354 | D09SRR |  |
0.242 | ||
| ENC004769 |  |
0.354 | D0MU9L |  |
0.241 | ||