NPs Basic Information
|
Name |
Sclerazaphilone B
|
| Molecular Formula | C23H29NO6 | |
| IUPAC Name* |
ethyl6-acetyloxy-3-(3,5-dimethylhepta-1,3-dienyl)-5-hydroxy-6-methyl-7-oxocyclopenta[c]pyridine-5-carboxylate
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|
| SMILES |
CCOC(=O)C1(O)c2cc(C=CC(C)=CC(C)CC)ncc2C(=O)C1(C)OC(C)=O
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|
| InChI |
InChI=1S/C23H29NO6/c1-7-14(3)11-15(4)9-10-17-12-19-18(13-24-17)20(26)22(6,30-16(5)25)23(19,28)21(27)29-8-2/h9-14,28H,7-8H2,1-6H3/b10-9+,15-11+/t14-,22+,23-/m0/s1
|
|
| InChIKey |
QBCYFTCLVXRQDA-CBOYXNCDSA-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: | 415.49 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.864 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.925 | Plasma Protein Binding (PPB): | 87.62% |
| Volume Distribution (VD): | 1.404 | Fu: | 10.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.672 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.67 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.524 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.581 | CYP3A4-substrate: | 0.859 |
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ADMET: Excretion
| Clearance (CL): | 2.475 | Half-life (T1/2): | 0.159 |
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ADMET: Toxicity
| hERG Blockers: | 0.282 | Human Hepatotoxicity (H-HT): | 0.867 |
| Drug-inuced Liver Injury (DILI): | 0.813 | AMES Toxicity: | 0.152 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.635 | Carcinogencity: | 0.778 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.052 |
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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 | ||
| ENC005588 |  |
0.869 | D0B1IP |  |
0.282 | ||
| ENC005591 |  |
0.727 | D05QDC |  |
0.241 | ||
| ENC005590 |  |
0.656 | D08BDT |  |
0.218 | ||
| ENC003521 |  |
0.567 | D0G7KJ |  |
0.218 | ||
| ENC006052 |  |
0.434 | D0WY9N |  |
0.217 | ||
| ENC001841 |  |
0.421 | D09IEE |  |
0.214 | ||
| ENC001870 |  |
0.416 | D06BLQ |  |
0.211 | ||
| ENC002463 |  |
0.412 | D0L5FY |  |
0.211 | ||
| ENC001871 |  |
0.394 | D0VT8P |  |
0.210 | ||
| ENC002178 |  |
0.394 | D0G3PI |  |
0.209 | ||