NPs Basic Information
|
Name |
Ustusorane B
|
| Molecular Formula | C15H14O3 | |
| IUPAC Name* |
7-methyl-2-propan-2-ylidene-9H-furo[3,2-h]isochromen-3-one
|
|
| SMILES |
CC1=CC2=C(CO1)C3=C(C=C2)C(=O)C(=C(C)C)O3
|
|
| InChI |
InChI=1S/C15H14O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6H,7H2,1-3H3
|
|
| InChIKey |
OOSHVFPYQURYMZ-UHFFFAOYSA-N
|
|
| Synonyms |
USTUSORANE B; CHEMBL1078203
|
|
| CAS | NA | |
| PubChem CID | 44557645 | |
| ChEMBL ID | CHEMBL1078203 |
*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: | 242.27 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.64 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.972 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.535 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 93.12% |
| Volume Distribution (VD): | 0.957 | Fu: | 8.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.827 |
| CYP2C19-inhibitor: | 0.711 | CYP2C19-substrate: | 0.246 |
| CYP2C9-inhibitor: | 0.72 | CYP2C9-substrate: | 0.58 |
| CYP2D6-inhibitor: | 0.299 | CYP2D6-substrate: | 0.525 |
| CYP3A4-inhibitor: | 0.481 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 12.339 | Half-life (T1/2): | 0.436 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.693 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.476 |
| Skin Sensitization: | 0.648 | Carcinogencity: | 0.755 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.313 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC004089 |  |
0.545 | D0F7CS |  |
0.257 | ||
| ENC003392 |  |
0.522 | D03GET |  |
0.246 | ||
| ENC002693 |  |
0.522 | D0FA2O |  |
0.228 | ||
| ENC001431 |  |
0.515 | D0G4KG |  |
0.226 | ||
| ENC002979 |  |
0.500 | D01PZD |  |
0.217 | ||
| ENC002485 |  |
0.478 | D04UTT |  |
0.208 | ||
| ENC004986 |  |
0.458 | D0N1FS |  |
0.206 | ||
| ENC002640 |  |
0.443 | D09DHY |  |
0.204 | ||
| ENC005944 |  |
0.333 | D02PMO |  |
0.204 | ||
| ENC003772 |  |
0.333 | D0Z4XW |  |
0.202 | ||