NPs Basic Information
|
Name |
11-epi-chaetomugilide B
|
| Molecular Formula | C25H28ClNO5 | |
| IUPAC Name* |
5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)furo[2,3-h]isoquinoline-6,8-dione
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| SMILES |
CC=C(C)C(=O)C1=C2C3=CN(CCO)C(C=CC(C)CC)=CC3=C(Cl)C(=O)C2(C)OC1=O
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|
| InChI |
InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3/b9-8+,15-7+/t14-,25+/m1/s1
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| InChIKey |
ZWHHMQBLGKFXFB-XTZSYOMGSA-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: | 457.95 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.343 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.808 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.087 |
| 30% Bioavailability (F30%): | 0.051 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 89.77% |
| Volume Distribution (VD): | 2.454 | Fu: | 6.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.815 | CYP1A2-substrate: | 0.696 |
| CYP2C19-inhibitor: | 0.909 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.94 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.028 |
| CYP3A4-inhibitor: | 0.958 | CYP3A4-substrate: | 0.449 |
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ADMET: Excretion
| Clearance (CL): | 4.059 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.35 | Human Hepatotoxicity (H-HT): | 0.921 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.814 |
| Rat Oral Acute Toxicity: | 0.798 | Maximum Recommended Daily Dose: | 0.809 |
| Skin Sensitization: | 0.652 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.895 |
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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 |  |
0.837 | D0WY9N |  |
0.225 | ||
| ENC004762 |  |
0.818 | D06FVX |  |
0.205 | ||
| ENC002525 |  |
0.708 | D0O6KE |  |
0.198 | ||
| ENC001870 |  |
0.566 | D0C1SF |  |
0.198 | ||
| ENC006054 |  |
0.549 | D02GAC |  |
0.195 | ||
| ENC003676 |  |
0.548 | D0E9KA |  |
0.191 | ||
| ENC001874 |  |
0.537 | D0F4ZY |  |
0.190 | ||
| ENC002010 |  |
0.533 | D0QD1G |  |
0.189 | ||
| ENC004682 |  |
0.527 | D0R6RC |  |
0.186 | ||
| ENC006053 |  |
0.495 | D07ESC |  |
0.185 | ||