NPs Basic Information
|
Name |
cladoscyclitol B
|
| Molecular Formula | C13H22O7 | |
| IUPAC Name* |
[2,5,6-trihydroxy-3-(hydroxymethyl)-4-pentylcyclohex-3-en-1-yl]hydrogencarbonate
|
|
| SMILES |
CCCCCC1=C(CO)C(O)C(OC(=O)O)C(O)C1O
|
|
| InChI |
InChI=1S/C13H22O7/c1-2-3-4-5-7-8(6-14)10(16)12(20-13(18)19)11(17)9(7)15/h9-12,14-17H,2-6H2,1H3,(H,18,19)/t9-,10+,11-,12-/m0/s1
|
|
| InChIKey |
SFMLADLAAJYZPX-USZNOCQGSA-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: | 290.31 | ALogp: | 0.0 |
| HBD: | 5 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.272 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.765 | MDCK Permeability: | 0.00039286 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.287 |
| Human Intestinal Absorption (HIA): | 0.897 | 20% Bioavailability (F20%): | 0.104 |
| 30% Bioavailability (F30%): | 0.896 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.682 | Plasma Protein Binding (PPB): | 48.39% |
| Volume Distribution (VD): | 0.427 | Fu: | 49.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.028 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.138 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 1.416 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.126 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.031 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.035 |
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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 |  |
0.690 | D0HR8Z |  |
0.310 | ||
| ENC004771 |  |
0.548 | D00HCQ |  |
0.274 | ||
| ENC004172 |  |
0.405 | D01WUA |  |
0.257 | ||
| ENC004171 |  |
0.405 | D0V0IX |  |
0.255 | ||
| ENC004769 |  |
0.400 | D04RGA |  |
0.246 | ||
| ENC004787 |  |
0.352 | D06FEA |  |
0.245 | ||
| ENC004325 |  |
0.348 | D0I4DQ |  |
0.245 | ||
| ENC004175 |  |
0.345 | D0XN8C |  |
0.244 | ||
| ENC004174 |  |
0.345 | D05ZYM |  |
0.243 | ||
| ENC004773 |  |
0.345 | D09SRR |  |
0.243 | ||