NPs Basic Information
|
Name |
trichoacorside A
|
| Molecular Formula | C23H39NO7 | |
| IUPAC Name* |
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-hydroxy-1-methyl-4-propan-2-ylspiro[4.5]dec-8-en-8-yl)methoxy]oxan-3-yl]acetamide
|
|
| SMILES |
CC(=O)NC1C(OCC2=CCC3(CC2)C(C)CC(O)C3C(C)C)OC(CO)C(O)C1O
|
|
| InChI |
InChI=1S/C23H39NO7/c1-12(2)18-16(27)9-13(3)23(18)7-5-15(6-8-23)11-30-22-19(24-14(4)26)21(29)20(28)17(10-25)31-22/h5,12-13,16-22,25,27-29H,6-11H2,1-4H3,(H,24,26)/t13-,16+,17?,18+,19?,20?,21?,22?,23-/m1/s1
|
|
| InChIKey |
ZKPJPGPOEQGYME-ZRGPNQQISA-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: | 441.57 | ALogp: | 0.7 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 128.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.125 | MDCK Permeability: | 0.00008560 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.135 |
| Human Intestinal Absorption (HIA): | 0.73 | 20% Bioavailability (F20%): | 0.244 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.132 | Plasma Protein Binding (PPB): | 38.55% |
| Volume Distribution (VD): | 0.755 | Fu: | 49.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.075 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.351 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.098 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 1.609 | Half-life (T1/2): | 0.455 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.136 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.016 | Carcinogencity: | 0.809 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC004826 |  |
0.387 | D05ZYM |  |
0.398 | ||
| ENC001067 |  |
0.367 | D02HYK |  |
0.354 | ||
| ENC004291 |  |
0.333 | D0S0NK |  |
0.319 | ||
| ENC006130 |  |
0.324 | D0I8RR |  |
0.310 | ||
| ENC003351 |  |
0.317 | D0D0SH |  |
0.293 | ||
| ENC003068 |  |
0.315 | D0AT8C |  |
0.276 | ||
| ENC001062 |  |
0.315 | D02VCJ |  |
0.275 | ||
| ENC001889 |  |
0.305 | D0T5BC |  |
0.270 | ||
| ENC001769 |  |
0.305 | D0Q0EX |  |
0.268 | ||
| ENC002993 |  |
0.299 | D06BQU |  |
0.264 | ||