NPs Basic Information
|
Name |
cladoscyclitol D
|
| Molecular Formula | C12H22O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-pentylcyclohex-5-ene-1,2,3,4-tetrol
|
|
| SMILES |
CCCCCC1=C(CO)C(O)C(O)C(O)C1O
|
|
| InChI |
InChI=1S/C12H22O5/c1-2-3-4-5-7-8(6-13)10(15)12(17)11(16)9(7)14/h9-17H,2-6H2,1H3/t9-,10-,11+,12+/m1/s1
|
|
| InChIKey |
BCTVNBAHSKQKRJ-WYUUTHIRSA-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: | 246.3 | ALogp: | -0.7 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.341 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.973 | MDCK Permeability: | 0.00120242 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.069 |
| Human Intestinal Absorption (HIA): | 0.875 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.449 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.669 | Plasma Protein Binding (PPB): | 54.76% |
| Volume Distribution (VD): | 0.721 | Fu: | 46.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.046 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.167 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.024 |
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ADMET: Excretion
| Clearance (CL): | 1.441 | Half-life (T1/2): | 0.544 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.155 |
| Rat Oral Acute Toxicity: | 0.194 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.033 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC004770 |  |
0.690 | D0HR8Z |  |
0.371 | ||
| ENC004771 |  |
0.630 | D0H3KI |  |
0.288 | ||
| ENC004769 |  |
0.552 | D0D0ZD |  |
0.281 | ||
| ENC004172 |  |
0.528 | D00HCQ |  |
0.256 | ||
| ENC004171 |  |
0.528 | D0MU9L |  |
0.254 | ||
| ENC004173 |  |
0.416 | D06BQU |  |
0.250 | ||
| ENC004787 |  |
0.388 | D0H2RI |  |
0.246 | ||
| ENC004325 |  |
0.383 | D07NSU |  |
0.246 | ||
| ENC003363 |  |
0.381 | D07HZY |  |
0.246 | ||
| ENC004175 |  |
0.380 | D04ZTY |  |
0.243 | ||