NPs Basic Information
|
Name |
Chaetomugilin J
|
| Molecular Formula | C22H27ClO4 | |
| IUPAC Name* |
(7S,8S)-5-chloro-7-hydroxy-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
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|
| SMILES |
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]([C@H](C2=CO1)CC(=O)/C(=C/C)/C)(C)O)Cl
|
|
| InChI |
InChI=1S/C22H27ClO4/c1-6-13(3)8-9-15-10-16-17(12-27-15)18(11-19(24)14(4)7-2)22(5,26)21(25)20(16)23/h7-10,12-13,18,26H,6,11H2,1-5H3/b9-8+,14-7+/t13-,18-,22-/m0/s1
|
|
| InChIKey |
DIBDMIBWFDRKHK-ODXBHRCKSA-N
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|
| Synonyms |
Chaetomugilin J; CHEMBL3621756
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|
| CAS | NA | |
| PubChem CID | 44250065 | |
| ChEMBL ID | CHEMBL3621756 |
*Note: the IUPAC Name was collected from PubChem.
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: | 390.9 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.153 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 81.30% |
| Volume Distribution (VD): | 1.671 | Fu: | 12.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.427 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.673 |
| CYP2C9-inhibitor: | 0.881 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.925 | CYP2D6-substrate: | 0.024 |
| CYP3A4-inhibitor: | 0.949 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 5.007 | Half-life (T1/2): | 0.197 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.913 |
| Drug-inuced Liver Injury (DILI): | 0.419 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.065 | Eye Irritation: | 0.306 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC002778 |  |
0.802 | D0E9KA |  |
0.222 | ||
| ENC002610 |  |
0.802 | D0WY9N |  |
0.194 | ||
| ENC005878 |  |
0.718 | D0B1IP |  |
0.183 | ||
| ENC005844 |  |
0.718 | D05QDC |  |
0.183 | ||
| ENC002178 |  |
0.714 | D06AEO |  |
0.182 | ||
| ENC002613 |  |
0.630 | D0L5FY |  |
0.182 | ||
| ENC001876 |  |
0.581 | D0C1SF |  |
0.181 | ||
| ENC002777 |  |
0.574 | D0HD9K |  |
0.181 | ||
| ENC002525 |  |
0.563 | D02GAC |  |
0.180 | ||
| ENC002611 |  |
0.520 | D04KTZ |  |
0.180 | ||