NPs Basic Information
|
Name |
Asperisocoumarin D
|
| Molecular Formula | C15H14O4 | |
| IUPAC Name* |
(7R)-7-methyl-2-propan-2-ylidene-6,7-dihydrofuro[3,2-h]isochromene-3,9-dione
|
|
| SMILES |
C[C@@H]1CC2=C(C3=C(C=C2)C(=O)C(=C(C)C)O3)C(=O)O1
|
|
| InChI |
InChI=1S/C15H14O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8H,6H2,1-3H3/t8-/m1/s1
|
|
| InChIKey |
JEBVCMMFVQCLIM-MRVPVSSYSA-N
|
|
| Synonyms |
Asperisocoumarin D; CHEMBL2419842; 2-Isopropylidene-7beta-methyl-6,7-dihydro-9H-1,8-dioxa-1H-cyclopenta[a]naphthalene-3,9(2H)-dione
|
|
| CAS | NA | |
| PubChem CID | 73349181 | |
| ChEMBL ID | CHEMBL2419842 |
*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: | 258.27 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.843 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 88.96% |
| Volume Distribution (VD): | 1.147 | Fu: | 9.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.799 |
| CYP2C19-inhibitor: | 0.387 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.654 | CYP2C9-substrate: | 0.572 |
| CYP2D6-inhibitor: | 0.566 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.299 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 11.711 | Half-life (T1/2): | 0.612 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.955 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.399 |
| Rat Oral Acute Toxicity: | 0.461 | Maximum Recommended Daily Dose: | 0.81 |
| Skin Sensitization: | 0.697 | Carcinogencity: | 0.911 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.776 |
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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 | ||
| ENC002485 |  |
0.625 | D0F7CS |  |
0.252 | ||
| ENC004986 |  |
0.597 | D0C1SF |  |
0.245 | ||
| ENC003392 |  |
0.507 | D04TDQ |  |
0.234 | ||
| ENC002641 |  |
0.500 | D0L1JW |  |
0.234 | ||
| ENC002693 |  |
0.486 | D09DHY |  |
0.234 | ||
| ENC004297 |  |
0.465 | D0T6WT |  |
0.231 | ||
| ENC004298 |  |
0.457 | D0N1FS |  |
0.225 | ||
| ENC001431 |  |
0.457 | D0H6QU |  |
0.225 | ||
| ENC003393 |  |
0.438 | D0X5KF |  |
0.223 | ||
| ENC002640 |  |
0.431 | D03GET |  |
0.222 | ||