NPs Basic Information
|
Name |
Asperisocoumarin C
|
| Molecular Formula | C15H16O3 | |
| IUPAC Name* |
(7R)-7-methyl-2-propan-2-yl-6,7-dihydrofuro[3,2-h]isochromen-9-one
|
|
| SMILES |
C[C@@H]1CC2=C(C3=C(C=C2)C=C(O3)C(C)C)C(=O)O1
|
|
| InChI |
InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1
|
|
| InChIKey |
JOSGRHHARYPBHV-SECBINFHSA-N
|
|
| Synonyms |
Asperisocoumarin C
|
|
| CAS | NA | |
| PubChem CID | 156581393 | |
| 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: | 244.28 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.641 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.322 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.854 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 97.92% |
| Volume Distribution (VD): | 1.256 | Fu: | 3.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.631 |
| CYP2C19-inhibitor: | 0.828 | CYP2C19-substrate: | 0.197 |
| CYP2C9-inhibitor: | 0.761 | CYP2C9-substrate: | 0.812 |
| CYP2D6-inhibitor: | 0.678 | CYP2D6-substrate: | 0.513 |
| CYP3A4-inhibitor: | 0.376 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 8.855 | Half-life (T1/2): | 0.145 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.91 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.215 |
| Rat Oral Acute Toxicity: | 0.15 | Maximum Recommended Daily Dose: | 0.663 |
| Skin Sensitization: | 0.268 | Carcinogencity: | 0.948 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.662 |
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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 | ||
| ENC004297 |  |
0.500 | D08SKH |  |
0.297 | ||
| ENC003393 |  |
0.471 | D0FA2O |  |
0.260 | ||
| ENC004821 |  |
0.459 | D06GIP |  |
0.254 | ||
| ENC001451 |  |
0.459 | D06REO |  |
0.253 | ||
| ENC005578 |  |
0.459 | D0G5UB |  |
0.250 | ||
| ENC005942 |  |
0.459 | D0L1JW |  |
0.250 | ||
| ENC000856 |  |
0.458 | D0G4KG |  |
0.241 | ||
| ENC000584 |  |
0.458 | D04TDQ |  |
0.239 | ||
| ENC002082 |  |
0.458 | D0O6KE |  |
0.235 | ||
| ENC002979 |  |
0.457 | D07MGA |  |
0.233 | ||