NPs Basic Information
|
Name |
cis-sordariol
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
|
|
| SMILES |
CC(O)C(O)C=Cc1cccc(O)c1CO
|
|
| InChI |
InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/t8-,11?/m0/s1
|
|
| InChIKey |
MCAIMPGCWVIODY-YMNIQAILSA-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: | 224.26 | ALogp: | 0.6 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.989 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.119 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.243 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.354 | Plasma Protein Binding (PPB): | 58.14% |
| Volume Distribution (VD): | 1.835 | Fu: | 46.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.4 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.705 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.472 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 8.719 | Half-life (T1/2): | 0.921 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.176 |
| Rat Oral Acute Toxicity: | 0.3 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.428 | Carcinogencity: | 0.2 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.139 |
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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 | ||
| ENC001866 |  |
1.000 | D0I8FI |  |
0.297 | ||
| ENC005354 |  |
0.654 | D04EYC |  |
0.293 | ||
| ENC002694 |  |
0.580 | D04PHC |  |
0.279 | ||
| ENC004302 |  |
0.536 | D02ZJI |  |
0.275 | ||
| ENC005352 |  |
0.508 | D08HUC |  |
0.275 | ||
| ENC005504 |  |
0.500 | D0K5CB |  |
0.275 | ||
| ENC004381 |  |
0.492 | D07MOX |  |
0.271 | ||
| ENC005753 |  |
0.473 | D0O6IU |  |
0.267 | ||
| ENC004091 |  |
0.414 | D0A3HB |  |
0.262 | ||
| ENC004301 |  |
0.410 | D0I3RO |  |
0.262 | ||