NPs Basic Information
|
Name |
Sclerazaphilone D
|
| Molecular Formula | C21H27NO5 | |
| IUPAC Name* |
methyl3-(3,5-dimethylhepta-1,3-dienyl)-5-hydroxy-6-methoxy-6-methyl-7-oxocyclopenta[c]pyridine-5-carboxylate
|
|
| SMILES |
CCC(C)C=C(C)C=Cc1cc2c(cn1)C(=O)C(C)(OC)C2(O)C(=O)OC
|
|
| InChI |
InChI=1S/C21H27NO5/c1-7-13(2)10-14(3)8-9-15-11-17-16(12-22-15)18(23)20(4,27-6)21(17,25)19(24)26-5/h8-13,25H,7H2,1-6H3/b9-8+,14-10+/t13-,20+,21-/m0/s1
|
|
| InChIKey |
KPFSQHVDRZPEJK-XLVCMPTRSA-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: | 373.45 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.602 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.64 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 84.08% |
| Volume Distribution (VD): | 1.38 | Fu: | 8.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.682 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.284 | CYP2C19-substrate: | 0.917 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.699 |
| CYP3A4-inhibitor: | 0.536 | CYP3A4-substrate: | 0.919 |
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ADMET: Excretion
| Clearance (CL): | 4.11 | Half-life (T1/2): | 0.202 |
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ADMET: Toxicity
| hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.866 |
| Drug-inuced Liver Injury (DILI): | 0.535 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.73 | Carcinogencity: | 0.677 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.16 |
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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 |  |
0.840 | D0B1IP |  |
0.257 | ||
| ENC005590 |  |
0.808 | D05QDC |  |
0.248 | ||
| ENC005589 |  |
0.727 | D00WVW |  |
0.209 | ||
| ENC003521 |  |
0.548 | D0L5FY |  |
0.204 | ||
| ENC002178 |  |
0.398 | D0E9KA |  |
0.203 | ||
| ENC001871 |  |
0.398 | D0WY9N |  |
0.203 | ||
| ENC001877 |  |
0.398 | D0G3PI |  |
0.202 | ||
| ENC003676 |  |
0.387 | D02DGU |  |
0.202 | ||
| ENC001841 |  |
0.385 | D00DKK |  |
0.202 | ||
| ENC001876 |  |
0.374 | D0F4ZY |  |
0.202 | ||