NPs Basic Information
|
Name |
Sclerazaphilone E
|
| Molecular Formula | C29H42ClNO6 | |
| IUPAC Name* |
methyl2-[5-(2-acetyloxy-4-chloro-2-methyl-3-oxobutanoyl)-2-(3,5,5-trimethylhepta-1,3-dienyl)-4H-pyridin-1-yl]-4-methylpentanoate
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|
| SMILES |
CCC(C)(C)C=C(C)C=CC1=CCC(C(=O)C(C)(OC(C)=O)C(=O)CCl)=CN1C(CC(C)C)C(=O)OC
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|
| InChI |
InChI=1S/C29H42ClNO6/c1-10-28(6,7)16-20(4)11-13-23-14-12-22(18-31(23)24(15-19(2)3)27(35)36-9)26(34)29(8,25(33)17-30)37-21(5)32/h11,13-14,16,18-19,24H,10,12,15,17H2,1-9H3/b13-11+,20-16+/t24-,29?/m0/s1
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| InChIKey |
YOUHAXZROBMQGI-UAPMGQBXSA-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: | 536.11 | ALogp: | 5.7 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 90.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 37 | QED Weighted: | 0.127 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00002710 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.296 | 20% Bioavailability (F20%): | 0.818 |
| 30% Bioavailability (F30%): | 0.89 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.94 | Plasma Protein Binding (PPB): | 84.32% |
| Volume Distribution (VD): | 1.39 | Fu: | 15.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.151 |
| CYP2C19-inhibitor: | 0.876 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.942 | CYP2C9-substrate: | 0.321 |
| CYP2D6-inhibitor: | 0.16 | CYP2D6-substrate: | 0.25 |
| CYP3A4-inhibitor: | 0.943 | CYP3A4-substrate: | 0.886 |
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ADMET: Excretion
| Clearance (CL): | 6.503 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.145 | Human Hepatotoxicity (H-HT): | 0.628 |
| Drug-inuced Liver Injury (DILI): | 0.819 | AMES Toxicity: | 0.546 |
| Rat Oral Acute Toxicity: | 0.452 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.765 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC005593 |  |
0.458 | D0B1IP |  |
0.210 | ||
| ENC006052 |  |
0.279 | D01KTN |  |
0.196 | ||
| ENC002463 |  |
0.276 | D0V3YT |  |
0.191 | ||
| ENC001870 |  |
0.264 | D01JFT |  |
0.191 | ||
| ENC003605 |  |
0.261 | D07IQS |  |
0.191 | ||
| ENC005588 |  |
0.261 | D0R3FP |  |
0.190 | ||
| ENC001266 |  |
0.248 | D03SVX |  |
0.189 | ||
| ENC005589 |  |
0.246 | D0AY7K |  |
0.189 | ||
| ENC003676 |  |
0.237 | D0L2UN |  |
0.185 | ||
| ENC003394 |  |
0.236 | D05QDC |  |
0.184 | ||