NPs Basic Information
|
Name |
Asperisocoumarin B
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
(2R,3R,7R)-3-hydroxy-7-methyl-2-propan-2-yl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one
|
|
| SMILES |
C[C@@H]1CC2=C(C3=C(C=C2)[C@H]([C@H](O3)C(C)C)O)C(=O)O1
|
|
| InChI |
InChI=1S/C15H18O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,7-8,12-13,16H,6H2,1-3H3/t8-,12-,13-/m1/s1
|
|
| InChIKey |
XRFQIGJMQMCLBR-BZHVJNSISA-N
|
|
| Synonyms |
Asperisocoumarin B
|
|
| CAS | NA | |
| PubChem CID | 156581392 | |
| 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: | 262.3 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.79 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.8 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.226 | Plasma Protein Binding (PPB): | 91.86% |
| Volume Distribution (VD): | 1.617 | Fu: | 3.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.526 | CYP1A2-substrate: | 0.286 |
| CYP2C19-inhibitor: | 0.415 | CYP2C19-substrate: | 0.559 |
| CYP2C9-inhibitor: | 0.477 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.633 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.313 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 3.272 | Half-life (T1/2): | 0.17 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.685 |
| Drug-inuced Liver Injury (DILI): | 0.637 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.818 |
| Skin Sensitization: | 0.057 | Carcinogencity: | 0.623 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.08 |
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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 | ||
| ENC004298 |  |
0.500 | D04JHN |  |
0.258 | ||
| ENC003393 |  |
0.479 | D0X5KF |  |
0.250 | ||
| ENC002979 |  |
0.465 | D04TDQ |  |
0.245 | ||
| ENC000584 |  |
0.443 | D0L1JW |  |
0.245 | ||
| ENC002082 |  |
0.443 | D03SKD |  |
0.245 | ||
| ENC000856 |  |
0.443 | D02NSF |  |
0.239 | ||
| ENC001451 |  |
0.422 | D0T6RC |  |
0.237 | ||
| ENC004821 |  |
0.422 | D03DIG |  |
0.237 | ||
| ENC005578 |  |
0.422 | D0WE3O |  |
0.231 | ||
| ENC005942 |  |
0.422 | D0F7CS |  |
0.229 | ||