NPs Basic Information
|
Name |
Penicisochroman A
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
7-methoxy-7-methyl-2-propan-2-ylidene-6,9-dihydrofuro[3,2-h]isochromen-3-one
|
|
| SMILES |
CC(=C1C(=O)C2=C(O1)C3=C(CC(OC3)(C)OC)C=C2)C
|
|
| InChI |
InChI=1S/C16H18O4/c1-9(2)14-13(17)11-6-5-10-7-16(3,18-4)19-8-12(10)15(11)20-14/h5-6H,7-8H2,1-4H3
|
|
| InChIKey |
NGRZDIKBJVTCRQ-UHFFFAOYSA-N
|
|
| Synonyms |
Penicisochroman A
|
|
| CAS | NA | |
| PubChem CID | 46849197 | |
| ChEMBL ID | NA |
*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: | 274.31 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.764 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.79 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 91.45% |
| Volume Distribution (VD): | 1.887 | Fu: | 6.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.973 |
| CYP2C19-inhibitor: | 0.185 | CYP2C19-substrate: | 0.871 |
| CYP2C9-inhibitor: | 0.314 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.371 |
| CYP3A4-inhibitor: | 0.189 | CYP3A4-substrate: | 0.832 |
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ADMET: Excretion
| Clearance (CL): | 12.076 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.934 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.516 |
| Rat Oral Acute Toxicity: | 0.866 | Maximum Recommended Daily Dose: | 0.103 |
| Skin Sensitization: | 0.693 | Carcinogencity: | 0.909 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.82 |
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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 | ||
| ENC004986 |  |
0.528 | D0F7CS |  |
0.245 | ||
| ENC002641 |  |
0.522 | D0X5KF |  |
0.229 | ||
| ENC002979 |  |
0.486 | D09DHY |  |
0.227 | ||
| ENC002485 |  |
0.486 | D03SKD |  |
0.224 | ||
| ENC003392 |  |
0.427 | D0W6DG |  |
0.215 | ||
| ENC001431 |  |
0.419 | D02LZB |  |
0.215 | ||
| ENC002640 |  |
0.413 | D0T6WT |  |
0.213 | ||
| ENC004264 |  |
0.397 | D08CCE |  |
0.211 | ||
| ENC003044 |  |
0.356 | D04TDQ |  |
0.207 | ||
| ENC006087 |  |
0.345 | D01XWG |  |
0.206 | ||