NPs Basic Information
|
Name |
chaetomugilide D
|
| Molecular Formula | C27H31ClN2O5 | |
| IUPAC Name* |
4-[5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanamide
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| SMILES |
CC=C(C)C(=O)C1=C2C3=CN(CCCC(N)=O)C(C=CC(C)CC)=CC3=C(Cl)C(=O)C2(C)OC1=O
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| InChI |
InChI=1S/C27H31ClN2O5/c1-6-15(3)10-11-17-13-18-19(14-30(17)12-8-9-20(29)31)22-21(24(32)16(4)7-2)26(34)35-27(22,5)25(33)23(18)28/h7,10-11,13-15H,6,8-9,12H2,1-5H3,(H2,29,31)/b11-10+,16-7+/t15-,27+/m1/s1
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| InChIKey |
WCIQPJRAHSGNAD-UABLTZPISA-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: | 499.01 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 35 | QED Weighted: | 0.279 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.025 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 92.30% |
| Volume Distribution (VD): | 2.374 | Fu: | 5.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.746 | CYP1A2-substrate: | 0.638 |
| CYP2C19-inhibitor: | 0.822 | CYP2C19-substrate: | 0.427 |
| CYP2C9-inhibitor: | 0.926 | CYP2C9-substrate: | 0.042 |
| CYP2D6-inhibitor: | 0.919 | CYP2D6-substrate: | 0.029 |
| CYP3A4-inhibitor: | 0.958 | CYP3A4-substrate: | 0.259 |
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ADMET: Excretion
| Clearance (CL): | 3.832 | Half-life (T1/2): | 0.355 |
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ADMET: Toxicity
| hERG Blockers: | 0.485 | Human Hepatotoxicity (H-HT): | 0.878 |
| Drug-inuced Liver Injury (DILI): | 0.942 | AMES Toxicity: | 0.787 |
| Rat Oral Acute Toxicity: | 0.611 | Maximum Recommended Daily Dose: | 0.838 |
| Skin Sensitization: | 0.571 | Carcinogencity: | 0.924 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.851 |
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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 | ||
| ENC003626 |  |
0.899 | D0WY9N |  |
0.230 | ||
| ENC004761 |  |
0.818 | D06FVX |  |
0.201 | ||
| ENC002525 |  |
0.654 | D04VEJ |  |
0.194 | ||
| ENC002463 |  |
0.529 | D0UU9Y |  |
0.194 | ||
| ENC006053 |  |
0.513 | D09QEI |  |
0.194 | ||
| ENC002010 |  |
0.496 | D09ELP |  |
0.190 | ||
| ENC001874 |  |
0.487 | D0O6KE |  |
0.187 | ||
| ENC004682 |  |
0.479 | D0C1SF |  |
0.187 | ||
| ENC001870 |  |
0.462 | D0R6RC |  |
0.184 | ||
| ENC006052 |  |
0.455 | D0E9WO |  |
0.184 | ||