NPs Basic Information
|
Name |
Sordariol
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
(E,2R,3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
|
|
| SMILES |
C[C@H]([C@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O
|
|
| 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/b6-5+/t8-,11+/m1/s1
|
|
| InChIKey |
MCAIMPGCWVIODY-ZPTAOWOPSA-N
|
|
| Synonyms |
Sordariol; 115873-03-5; trans-Sordariol; 4-Pentene-2,3-diol, 5-(3-hydroxy-2-(hydroxymethyl)phenyl)-, (R*,S*-(E))-
|
|
| CAS | 115873-03-5 | |
| PubChem CID | 6443347 | |
| 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: | 224.25 | ALogp: | 0.8 |
| 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: | -4.624 | MDCK Permeability: | 0.00000714 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.913 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.182 | Plasma Protein Binding (PPB): | 43.37% |
| Volume Distribution (VD): | 0.876 | Fu: | 57.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.311 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.431 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.581 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.159 |
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ADMET: Excretion
| Clearance (CL): | 7.223 | Half-life (T1/2): | 0.936 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.325 | AMES Toxicity: | 0.576 |
| Rat Oral Acute Toxicity: | 0.382 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.145 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.577 |
| Respiratory Toxicity: | 0.084 |
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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 | ||
| ENC005355 |  |
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 | ||