NPs Basic Information
|
Name |
scleratioramine
|
| Molecular Formula | C21H26ClNO4 | |
| IUPAC Name* |
[5-(aminomethylidene)-3-chloro-4-(5,7-dimethylnona-1,3,5-trienyl)-1-methyl-2,6-dioxocyclohex-3-en-1-yl]acetate
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|
| SMILES |
CCC(C)C=C(C)C=CC=CC1=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C1=CN
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|
| InChI |
InChI=1S/C21H26ClNO4/c1-6-13(2)11-14(3)9-7-8-10-16-17(12-23)19(25)21(5,27-15(4)24)20(26)18(16)22/h7-13H,6,23H2,1-5H3/b9-7+,10-8+,14-11+,17-12+/t13-,21+/m0/s1
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|
| InChIKey |
ADTNRELSFSZDLC-DAKXTDTBSA-N
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|
| Synonyms |
NA
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|
| 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: | 391.9 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 27 | QED Weighted: | 0.31 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00002280 |
| Pgp-inhibitor: | 0.434 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.878 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.401 | Plasma Protein Binding (PPB): | 92.82% |
| Volume Distribution (VD): | 2.748 | Fu: | 6.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.235 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.395 |
| CYP3A4-inhibitor: | 0.726 | CYP3A4-substrate: | 0.745 |
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ADMET: Excretion
| Clearance (CL): | 4.234 | Half-life (T1/2): | 0.805 |
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ADMET: Toxicity
| hERG Blockers: | 0.171 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.845 |
| Rat Oral Acute Toxicity: | 0.857 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.487 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC001841 |  |
0.571 | D0B1IP |  |
0.270 | ||
| ENC001870 |  |
0.525 | D05QDC |  |
0.262 | ||
| ENC006052 |  |
0.515 | D00DKK |  |
0.250 | ||
| ENC003521 |  |
0.490 | D02DGU |  |
0.250 | ||
| ENC002463 |  |
0.486 | D0G3PI |  |
0.250 | ||
| ENC003605 |  |
0.427 | D0S7WX |  |
0.243 | ||
| ENC003676 |  |
0.417 | D0WY9N |  |
0.195 | ||
| ENC001871 |  |
0.416 | D0A4JK |  |
0.183 | ||
| ENC001877 |  |
0.416 | D0FG6M |  |
0.182 | ||
| ENC002010 |  |
0.406 | D0ZK8H |  |
0.182 | ||