NPs Basic Information
|
Name |
entatrovenetinone
|
| Molecular Formula | C19H16O6 | |
| IUPAC Name* |
3,7-dihydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-4,5,6-trione
|
|
| SMILES |
Cc1cc(O)c2c(=O)c(=O)c(=O)c3c(O)c4c(c1c23)OC(C)C4(C)C
|
|
| InChI |
InChI=1S/C19H16O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,20-21H,1-4H3/t7-/m0/s1
|
|
| InChIKey |
JTGPBXBAOCOOAM-ZETCQYMHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 340.33 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.609 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.944 | MDCK Permeability: | 0.00000617 |
| Pgp-inhibitor: | 0.087 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.277 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 91.06% |
| Volume Distribution (VD): | 1.138 | Fu: | 9.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.607 | CYP1A2-substrate: | 0.382 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.685 | CYP2C9-substrate: | 0.565 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 0.892 | Half-life (T1/2): | 0.269 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.596 |
| Rat Oral Acute Toxicity: | 0.252 | Maximum Recommended Daily Dose: | 0.844 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.222 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.223 |
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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 | ||
| ENC003513 |  |
0.376 | D0FX2Q |  |
0.244 | ||
| ENC002620 |  |
0.346 | D0K8KX |  |
0.235 | ||
| ENC004202 |  |
0.337 | D06GCK |  |
0.227 | ||
| ENC005647 |  |
0.337 | D06XZW |  |
0.226 | ||
| ENC002018 |  |
0.333 | D0R6RC |  |
0.226 | ||
| ENC002516 |  |
0.323 | D02GAC |  |
0.215 | ||
| ENC002104 |  |
0.321 | D08LTU |  |
0.214 | ||
| ENC003794 |  |
0.321 | D0C1SF |  |
0.213 | ||
| ENC004200 |  |
0.319 | D0WY9N |  |
0.213 | ||
| ENC002784 |  |
0.318 | D0O6KE |  |
0.212 | ||