NPs Basic Information
|
Name |
Sclerazaphilone C
|
| Molecular Formula | C20H25NO5 | |
| IUPAC Name* |
methyl3-(3,5-dimethylhepta-1,3-dienyl)-5,6-dihydroxy-6-methyl-7-oxocyclopenta[c]pyridine-5-carboxylate
|
|
| SMILES |
CCC(C)C=C(C)C=Cc1cc2c(cn1)C(=O)C(C)(O)C2(O)C(=O)OC
|
|
| InChI |
InChI=1S/C20H25NO5/c1-6-12(2)9-13(3)7-8-14-10-16-15(11-21-14)17(22)19(4,24)20(16,25)18(23)26-5/h7-12,24-25H,6H2,1-5H3/b8-7+,13-9+/t12-,19+,20-/m0/s1
|
|
| InChIKey |
OCPNGNBXODBFSW-RDZWOTEGSA-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: | 359.42 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.662 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.839 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.09 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 84.17% |
| Volume Distribution (VD): | 1.211 | Fu: | 8.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.736 | CYP1A2-substrate: | 0.629 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.201 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.543 |
| CYP3A4-inhibitor: | 0.331 | CYP3A4-substrate: | 0.858 |
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ADMET: Excretion
| Clearance (CL): | 1.874 | Half-life (T1/2): | 0.199 |
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ADMET: Toxicity
| hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.846 |
| Drug-inuced Liver Injury (DILI): | 0.41 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.921 |
| Skin Sensitization: | 0.613 | Carcinogencity: | 0.494 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.17 |
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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 | ||
| ENC005591 |  |
0.808 | D05QDC |  |
0.243 | ||
| ENC005588 |  |
0.759 | D0B1IP |  |
0.241 | ||
| ENC005589 |  |
0.656 | D0Y5RZ |  |
0.213 | ||
| ENC003521 |  |
0.567 | D0E9KA |  |
0.208 | ||
| ENC001877 |  |
0.410 | D0WY9N |  |
0.208 | ||
| ENC001871 |  |
0.410 | D00DKK |  |
0.208 | ||
| ENC002178 |  |
0.410 | D0G3PI |  |
0.208 | ||
| ENC001876 |  |
0.400 | D02DGU |  |
0.208 | ||
| ENC001841 |  |
0.396 | D01CKY |  |
0.200 | ||
| ENC001875 |  |
0.385 | D0I5HV |  |
0.200 | ||