NPs Basic Information
|
Name |
isocromophilone E
|
| Molecular Formula | C25H29ClO6 | |
| IUPAC Name* |
5-chloro-9-(1,1-dimethoxyethyl)-3-(3,5-dimethylhepta-1,3-dienyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
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|
| SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(C)(OC)OC)=C3C2=CO1
|
|
| InChI |
InChI=1S/C25H29ClO6/c1-8-14(2)11-15(3)9-10-16-12-17-18(13-31-16)19-20(25(5,29-6)30-7)23(28)32-24(19,4)22(27)21(17)26/h9-14H,8H2,1-7H3/b10-9+,15-11+/t14-,24+/m0/s1
|
|
| InChIKey |
NGISZQIZBLQNOR-ULQCWZBCSA-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: | 460.95 | ALogp: | 5.0 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.289 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.824 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.08 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.139 | Plasma Protein Binding (PPB): | 90.48% |
| Volume Distribution (VD): | 2.817 | Fu: | 6.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.766 | CYP1A2-substrate: | 0.67 |
| CYP2C19-inhibitor: | 0.93 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.929 | CYP2C9-substrate: | 0.016 |
| CYP2D6-inhibitor: | 0.884 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.968 | CYP3A4-substrate: | 0.906 |
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ADMET: Excretion
| Clearance (CL): | 4.047 | Half-life (T1/2): | 0.367 |
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ADMET: Toxicity
| hERG Blockers: | 0.255 | Human Hepatotoxicity (H-HT): | 0.954 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.89 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.89 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.883 |
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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 | ||
| ENC002010 |  |
0.708 | D0C1SF |  |
0.238 | ||
| ENC001841 |  |
0.580 | D0B1IP |  |
0.219 | ||
| ENC002525 |  |
0.577 | D0F4ZY |  |
0.207 | ||
| ENC001874 |  |
0.537 | D0WY9N |  |
0.200 | ||
| ENC001876 |  |
0.500 | D05QDC |  |
0.190 | ||
| ENC002178 |  |
0.491 | D0O6KE |  |
0.180 | ||
| ENC003676 |  |
0.450 | D0G4KG |  |
0.178 | ||
| ENC006054 |  |
0.423 | D0WN0U |  |
0.177 | ||
| ENC004761 |  |
0.421 | D07ESC |  |
0.177 | ||
| ENC001870 |  |
0.419 | D0Q0PR |  |
0.171 | ||