NPs Basic Information
|
Name |
Ustusorane A
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
7-(hydroxymethyl)-6-(2-hydroxypropyl)-2-propan-2-ylidene-1-benzofuran-3-one
|
|
| SMILES |
CC(CC1=C(C2=C(C=C1)C(=O)C(=C(C)C)O2)CO)O
|
|
| InChI |
InChI=1S/C15H18O4/c1-8(2)14-13(18)11-5-4-10(6-9(3)17)12(7-16)15(11)19-14/h4-5,9,16-17H,6-7H2,1-3H3
|
|
| InChIKey |
FYUKKVDWTSHXKN-UHFFFAOYSA-N
|
|
| Synonyms |
USTUSORANE A; CHEMBL1077457
|
|
| CAS | NA | |
| PubChem CID | 44557644 | |
| ChEMBL ID | CHEMBL1077457 |
*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: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.822 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.06 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.718 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 87.91% |
| Volume Distribution (VD): | 1.473 | Fu: | 18.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.554 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.44 |
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ADMET: Excretion
| Clearance (CL): | 9.404 | Half-life (T1/2): | 0.949 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.921 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.557 |
| Rat Oral Acute Toxicity: | 0.562 | Maximum Recommended Daily Dose: | 0.686 |
| Skin Sensitization: | 0.694 | Carcinogencity: | 0.814 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.59 |
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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 |  |
0.451 | D02ZJI |  |
0.247 | ||
| ENC001431 |  |
0.443 | D0K5CB |  |
0.247 | ||
| ENC002641 |  |
0.443 | D06REO |  |
0.236 | ||
| ENC002979 |  |
0.431 | D0SS4P |  |
0.231 | ||
| ENC003392 |  |
0.431 | D0Z1WA |  |
0.227 | ||
| ENC004986 |  |
0.413 | D07MUN |  |
0.217 | ||
| ENC002693 |  |
0.413 | D04UTT |  |
0.217 | ||
| ENC004300 |  |
0.342 | D0QD1G |  |
0.216 | ||
| ENC003860 |  |
0.341 | D0YH0N |  |
0.216 | ||
| ENC004048 |  |
0.329 | D0R1QE |  |
0.213 | ||