NPs Basic Information
|
Name |
5-Alkenylresorcinol
|
| Molecular Formula | C17H31NO10S2 | |
| IUPAC Name* |
[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] N,N-diethylcarbamodithioate
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|
| SMILES |
CCN(CC)C(=S)SC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
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|
| InChI |
InChI=1S/C17H31NO10S2/c1-3-18(4-2)17(29)30-16-13(25)11(23)14(8(6-20)27-16)28-15-12(24)10(22)9(21)7(5-19)26-15/h7-16,19-25H,3-6H2,1-2H3
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|
| InChIKey |
FFPSVGDYHNQVKG-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 85096704 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 473.6 | ALogp: | -2.3 |
| HBD: | 7 | HBA: | 12 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 230.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 30 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.465 | MDCK Permeability: | 0.00032000 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.572 |
| Human Intestinal Absorption (HIA): | 0.983 | 20% Bioavailability (F20%): | 0.116 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.396 | Plasma Protein Binding (PPB): | 13.13% |
| Volume Distribution (VD): | 0.444 | Fu: | 65.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.002 |
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ADMET: Excretion
| Clearance (CL): | 1.336 | Half-life (T1/2): | 0.595 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.468 |
| Rat Oral Acute Toxicity: | 0.084 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.144 |
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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 | ||
| ENC000353 |  |
0.600 | D07EXH |  |
0.600 | ||
| ENC003024 |  |
0.474 | D02UFG |  |
0.391 | ||
| ENC005631 |  |
0.474 | D0M8RC |  |
0.375 | ||
| ENC005580 |  |
0.367 | D03UOT |  |
0.314 | ||
| ENC003305 |  |
0.346 | D04XEG |  |
0.269 | ||
| ENC005214 |  |
0.340 | D0T7OW |  |
0.256 | ||
| ENC001097 |  |
0.333 | D07MOX |  |
0.244 | ||
| ENC002875 |  |
0.325 | D0C4YC |  |
0.233 | ||
| ENC004676 |  |
0.319 | D01WJL |  |
0.233 | ||
| ENC001542 |  |
0.319 | D0V9EN |  |
0.229 | ||