NPs Basic Information
|
Name |
Alternariainol G
|
| Molecular Formula | C22H21NO4 | |
| IUPAC Name* |
3'-methylspiro[1H-2-benzoxepine-3,1'-3a,4,6,10b-tetrahydro-[2]benzoxepino[4,5-c]pyrrole]-7',9-diol
|
|
| SMILES |
CC1=NC2(C=Cc3cccc(O)c3CO2)C2c3cccc(O)c3COCC12
|
|
| InChI |
InChI=1S/C22H21NO4/c1-13-16-10-26-11-18-15(5-3-7-20(18)25)21(16)22(23-13)9-8-14-4-2-6-19(24)17(14)12-27-22/h2-9,16,21,24-25H,10-12H2,1H3
|
|
| InChIKey |
DVTMRAYHRVOLPH-UHFFFAOYSA-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: | 363.41 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.822 | MDCK Permeability: | 0.00003250 |
| Pgp-inhibitor: | 0.179 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 96.47% |
| Volume Distribution (VD): | 0.933 | Fu: | 3.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.26 | CYP1A2-substrate: | 0.545 |
| CYP2C19-inhibitor: | 0.621 | CYP2C19-substrate: | 0.566 |
| CYP2C9-inhibitor: | 0.697 | CYP2C9-substrate: | 0.584 |
| CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.724 |
| CYP3A4-inhibitor: | 0.836 | CYP3A4-substrate: | 0.668 |
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ADMET: Excretion
| Clearance (CL): | 12 | Half-life (T1/2): | 0.753 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.842 |
| Rat Oral Acute Toxicity: | 0.319 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.138 |
| Respiratory Toxicity: | 0.178 |
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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 | ||
| ENC004566 |  |
0.402 | D0H6QU |  |
0.262 | ||
| ENC004565 |  |
0.402 | D00JRA |  |
0.248 | ||
| ENC004564 |  |
0.390 | D0R6BI |  |
0.245 | ||
| ENC003193 |  |
0.345 | D09OQV |  |
0.235 | ||
| ENC001972 |  |
0.316 | D0Q5UQ |  |
0.234 | ||
| ENC000683 |  |
0.302 | D06UDO |  |
0.234 | ||
| ENC001372 |  |
0.299 | D00TLN |  |
0.233 | ||
| ENC001112 |  |
0.298 | D01JUF |  |
0.230 | ||
| ENC005582 |  |
0.298 | D06TJJ |  |
0.230 | ||
| ENC001944 |  |
0.297 | D05AFX |  |
0.229 | ||