NPs Basic Information
|
Name |
sclerketide G
|
| Molecular Formula | C21H26ClNO4 | |
| IUPAC Name* |
5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-2-(2-hydroxyethyl)-7-methylisoquinoline-6,8-dione
|
|
| SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO
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|
| InChI |
InChI=1S/C21H26ClNO4/c1-5-13(2)10-14(3)6-7-15-11-16-17(12-23(15)8-9-24)19(25)21(4,27)20(26)18(16)22/h6-7,10-13,24,27H,5,8-9H2,1-4H3/b7-6+,14-10+/t13-,21+/m0/s1
|
|
| InChIKey |
OVFLBUBMFUWQCS-HEYJABRKSA-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: | 391.9 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.532 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.72 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 84.00% |
| Volume Distribution (VD): | 2.51 | Fu: | 13.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.274 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.547 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.587 | CYP2C9-substrate: | 0.093 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.921 | CYP3A4-substrate: | 0.823 |
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ADMET: Excretion
| Clearance (CL): | 1.421 | Half-life (T1/2): | 0.881 |
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ADMET: Toxicity
| hERG Blockers: | 0.249 | Human Hepatotoxicity (H-HT): | 0.912 |
| Drug-inuced Liver Injury (DILI): | 0.751 | AMES Toxicity: | 0.259 |
| Rat Oral Acute Toxicity: | 0.485 | Maximum Recommended Daily Dose: | 0.728 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.691 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.869 |
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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 | ||
| ENC003676 |  |
0.815 | D0WY9N |  |
0.194 | ||
| ENC006053 |  |
0.810 | D0QD1G |  |
0.191 | ||
| ENC001870 |  |
0.767 | D0O7SP |  |
0.190 | ||
| ENC003605 |  |
0.663 | D02GAC |  |
0.188 | ||
| ENC002463 |  |
0.633 | D0S7WX |  |
0.183 | ||
| ENC006052 |  |
0.621 | D0B1IP |  |
0.183 | ||
| ENC004761 |  |
0.549 | D05QDC |  |
0.183 | ||
| ENC001841 |  |
0.500 | D0F4ZY |  |
0.183 | ||
| ENC001876 |  |
0.495 | D0C1SF |  |
0.181 | ||
| ENC002178 |  |
0.469 | D0B0SH |  |
0.181 | ||