NPs Basic Information
|
Name |
Sclerazaphilone F
|
| Molecular Formula | C28H36ClNO6 | |
| IUPAC Name* |
methyl2-[7-acetyloxy-5-chloro-7-methyl-6,8-dioxo-3-(3,5,5-trimethylhepta-1,3-dienyl)isoquinolin-2-yl]-3-methylbutanoate
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| SMILES |
CCC(C)(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C(=O)OC)C(C)C
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| InChI |
InChI=1S/C28H36ClNO6/c1-10-27(6,7)14-17(4)11-12-19-13-20-21(15-30(19)23(16(2)3)26(34)35-9)24(32)28(8,36-18(5)31)25(33)22(20)29/h11-16,23H,10H2,1-9H3/b12-11+,17-14+/t23-,28+/m0/s1
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| InChIKey |
QLZQYTPKFAEWEV-TVUAERTFSA-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: | 518.05 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 90.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 36 | QED Weighted: | 0.239 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.941 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.128 | 20% Bioavailability (F20%): | 0.813 |
| 30% Bioavailability (F30%): | 0.411 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.513 | Plasma Protein Binding (PPB): | 84.11% |
| Volume Distribution (VD): | 2.52 | Fu: | 15.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.909 | CYP2C19-substrate: | 0.931 |
| CYP2C9-inhibitor: | 0.934 | CYP2C9-substrate: | 0.077 |
| CYP2D6-inhibitor: | 0.238 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.957 | CYP3A4-substrate: | 0.903 |
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ADMET: Excretion
| Clearance (CL): | 2.369 | Half-life (T1/2): | 0.425 |
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ADMET: Toxicity
| hERG Blockers: | 0.263 | Human Hepatotoxicity (H-HT): | 0.844 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.604 | Maximum Recommended Daily Dose: | 0.851 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.729 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.913 |
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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 | ||
| ENC006052 |  |
0.571 | D0B1IP |  |
0.242 | ||
| ENC002463 |  |
0.542 | D05QDC |  |
0.215 | ||
| ENC001870 |  |
0.540 | D0S5CU |  |
0.199 | ||
| ENC001841 |  |
0.495 | D0WY9N |  |
0.197 | ||
| ENC003605 |  |
0.473 | D0WN0U |  |
0.193 | ||
| ENC005592 |  |
0.458 | D04KAQ |  |
0.192 | ||
| ENC003676 |  |
0.457 | D07XGR |  |
0.191 | ||
| ENC006053 |  |
0.403 | D0G7KJ |  |
0.191 | ||
| ENC004069 |  |
0.397 | D08BDT |  |
0.191 | ||
| ENC006054 |  |
0.395 | D09ELP |  |
0.190 | ||