NPs Basic Information
|
Name |
3'-O-Methyldehydroisopenicillide
|
| Molecular Formula | C22H24O6 | |
| IUPAC Name* |
6-hydroxy-1-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
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|
| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)/C=C/C(C)(C)OC)OC)C(=O)OC2
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| InChI |
InChI=1S/C22H24O6/c1-13-10-15-12-27-21(24)18-17(28-19(15)16(23)11-13)7-6-14(20(18)25-4)8-9-22(2,3)26-5/h6-11,23H,12H2,1-5H3/b9-8+
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|
| InChIKey |
JZRZUVUPQOWUMF-CMDGGOBGSA-N
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|
| Synonyms |
3'-O-Methyldehydroisopenicillide; CHEMBL2164948; 3-(3-Methoxy-3-methyl-1-butenyl)-4-methoxy-9-methyl-11-hydroxy-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one
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|
| CAS | NA | |
| PubChem CID | 9864866 | |
| ChEMBL ID | CHEMBL2164948 |
*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: | 384.4 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.742 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.896 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.767 | Pgp-substrate: | 0.097 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 97.98% |
| Volume Distribution (VD): | 0.446 | Fu: | 4.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.869 |
| CYP2C19-inhibitor: | 0.923 | CYP2C19-substrate: | 0.504 |
| CYP2C9-inhibitor: | 0.755 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.892 |
| CYP3A4-inhibitor: | 0.697 | CYP3A4-substrate: | 0.755 |
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ADMET: Excretion
| Clearance (CL): | 6.011 | Half-life (T1/2): | 0.466 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.233 | AMES Toxicity: | 0.523 |
| Rat Oral Acute Toxicity: | 0.55 | Maximum Recommended Daily Dose: | 0.663 |
| Skin Sensitization: | 0.64 | Carcinogencity: | 0.927 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.666 |
| Respiratory Toxicity: | 0.549 |
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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 | ||
| ENC006147 |  |
0.841 | D0L1JW |  |
0.308 | ||
| ENC004019 |  |
0.826 | D04TDQ |  |
0.296 | ||
| ENC000877 |  |
0.606 | D06GCK |  |
0.292 | ||
| ENC004018 |  |
0.606 | D02LZB |  |
0.288 | ||
| ENC001921 |  |
0.606 | D09DHY |  |
0.276 | ||
| ENC002005 |  |
0.590 | D0G4KG |  |
0.275 | ||
| ENC004016 |  |
0.589 | D0F7CS |  |
0.272 | ||
| ENC004017 |  |
0.589 | D0W8WB |  |
0.271 | ||
| ENC006148 |  |
0.577 | D04UTT |  |
0.270 | ||
| ENC002740 |  |
0.577 | D07MGA |  |
0.266 | ||