NPs Basic Information
|
Name |
Myrothin B
|
| Molecular Formula | C11H18O3 | |
| IUPAC Name* |
9-hydroxy-6-(hydroxymethyl)deca-5,7-dien-2-one
|
|
| SMILES |
CC(=O)CCC=C(C=CC(C)O)CO
|
|
| InChI |
InChI=1S/C11H18O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h5-7,10,12,14H,3-4,8H2,1-2H3/b7-6+,11-5-/t10-/m0/s1
|
|
| InChIKey |
SOGRVWUHKARIDG-PKZOPTTFSA-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: | 198.26 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.415 | MDCK Permeability: | 0.00002910 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.099 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.556 | Plasma Protein Binding (PPB): | 35.40% |
| Volume Distribution (VD): | 0.758 | Fu: | 65.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.128 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.69 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.4 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.48 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 4.058 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.616 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.87 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.252 |
| Eye Corrosion: | 0.039 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.421 |
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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 | ||
| ENC005835 |  |
0.542 | D07SJT |  |
0.250 | ||
| ENC005839 |  |
0.423 | D09XWD |  |
0.244 | ||
| ENC001467 |  |
0.345 | D05XQE |  |
0.244 | ||
| ENC005818 |  |
0.321 | D0EP8X |  |
0.222 | ||
| ENC005819 |  |
0.321 | D08QGD |  |
0.214 | ||
| ENC005837 |  |
0.298 | D0M1PQ |  |
0.212 | ||
| ENC001465 |  |
0.294 | D05ZTH |  |
0.211 | ||
| ENC001434 |  |
0.294 | D09KDV |  |
0.209 | ||
| ENC001424 |  |
0.294 | D0N3NO |  |
0.207 | ||
| ENC001466 |  |
0.294 | D00WUF |  |
0.204 | ||