NPs Basic Information
|
Name |
trans-sordarial
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
2-(3,4-dihydroxypent-1-enyl)-6-hydroxybenzaldehyde
|
|
| SMILES |
CC(O)C(O)C=Cc1cccc(O)c1C=O
|
|
| InChI |
InChI=1S/C12H14O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-8,11,14-16H,1H3/b6-5+/t8-,11+/m0/s1
|
|
| InChIKey |
ZZWHWGZFHPVYFV-PHTUBKJSSA-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: | 222.24 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.48 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.134 | 20% Bioavailability (F20%): | 0.26 |
| 30% Bioavailability (F30%): | 0.883 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.432 | Plasma Protein Binding (PPB): | 46.14% |
| Volume Distribution (VD): | 0.436 | Fu: | 58.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.458 | CYP1A2-substrate: | 0.371 |
| CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.676 |
| CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.604 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 7.705 | Half-life (T1/2): | 0.948 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.106 | AMES Toxicity: | 0.681 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.511 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.055 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.075 |
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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 | ||
| ENC005352 |  |
0.736 | D04EYC |  |
0.293 | ||
| ENC005355 |  |
0.654 | D0E9CD |  |
0.281 | ||
| ENC001866 |  |
0.654 | D0V9EN |  |
0.279 | ||
| ENC003578 |  |
0.579 | D0I8FI |  |
0.277 | ||
| ENC004301 |  |
0.536 | D0A3HB |  |
0.262 | ||
| ENC005753 |  |
0.500 | D0I3RO |  |
0.262 | ||
| ENC005508 |  |
0.446 | D04PHC |  |
0.258 | ||
| ENC002190 |  |
0.369 | D08HUC |  |
0.257 | ||
| ENC004302 |  |
0.365 | D07MOX |  |
0.250 | ||
| ENC002694 |  |
0.362 | D07HBX |  |
0.250 | ||