NPs Basic Information
|
Name |
Sclerazaphilone A
|
| Molecular Formula | C22H27NO6 | |
| IUPAC Name* |
methyl6-acetyloxy-3-(3,5-dimethylhepta-1,3-dienyl)-5-hydroxy-6-methyl-7-oxocyclopenta[c]pyridine-5-carboxylate
|
|
| SMILES |
CCC(C)C=C(C)C=Cc1cc2c(cn1)C(=O)C(C)(OC(C)=O)C2(O)C(=O)OC
|
|
| InChI |
InChI=1S/C22H27NO6/c1-7-13(2)10-14(3)8-9-16-11-18-17(12-23-16)19(25)21(5,29-15(4)24)22(18,27)20(26)28-6/h8-13,27H,7H2,1-6H3/b9-8+,14-10+/t13-,21+,22-/m0/s1
|
|
| InChIKey |
PBCKDQWQDVJOCX-CGCNJFEYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 401.46 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.572 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.119 |
| 30% Bioavailability (F30%): | 0.969 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 78.96% |
| Volume Distribution (VD): | 1.112 | Fu: | 17.20% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.518 | CYP1A2-substrate: | 0.385 |
| CYP2C19-inhibitor: | 0.392 | CYP2C19-substrate: | 0.882 |
| CYP2C9-inhibitor: | 0.269 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.484 | CYP3A4-substrate: | 0.869 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.586 | Half-life (T1/2): | 0.232 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.805 | AMES Toxicity: | 0.131 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.653 | Carcinogencity: | 0.748 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.109 |
——————————————————————————————————————————
*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 | ||
| ENC005589 |  |
0.869 | D0B1IP |  |
0.267 | ||
| ENC005591 |  |
0.840 | D05QDC |  |
0.259 | ||
| ENC005590 |  |
0.759 | D0Y5RZ |  |
0.218 | ||
| ENC003521 |  |
0.585 | D0G7KJ |  |
0.214 | ||
| ENC001841 |  |
0.433 | D0G3PI |  |
0.214 | ||
| ENC006052 |  |
0.432 | D08BDT |  |
0.214 | ||
| ENC001870 |  |
0.414 | D00DKK |  |
0.214 | ||
| ENC002463 |  |
0.410 | D02DGU |  |
0.214 | ||
| ENC001877 |  |
0.406 | D0WY9N |  |
0.213 | ||
| ENC001871 |  |
0.406 | D0V2JK |  |
0.208 | ||