NPs Basic Information
|
Name |
teuvincenone F
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
7,11-dihydroxy-3,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-2,6-dione
|
|
| SMILES |
CC1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)C2(C)CC1=O
|
|
| InChI |
InChI=1S/C20H18O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h5-6,23-24H,7H2,1-4H3/t20-/m0/s1
|
|
| InChIKey |
OAUHNCIOZPVXOD-FQEVSTJZSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 338.36 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.69 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.888 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.149 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.041 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 91.92% |
| Volume Distribution (VD): | 0.831 | Fu: | 9.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.674 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.833 | CYP2C9-substrate: | 0.817 |
| CYP2D6-inhibitor: | 0.777 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.616 | CYP3A4-substrate: | 0.574 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.546 | Half-life (T1/2): | 0.443 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.423 | AMES Toxicity: | 0.331 |
| Rat Oral Acute Toxicity: | 0.622 | Maximum Recommended Daily Dose: | 0.433 |
| Skin Sensitization: | 0.479 | Carcinogencity: | 0.848 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.191 |
| Respiratory Toxicity: | 0.731 |
——————————————————————————————————————————
*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 | ||
| ENC003970 |  |
0.540 | D0FA2O |  |
0.295 | ||
| ENC001084 |  |
0.451 | D0G4KG |  |
0.250 | ||
| ENC003030 |  |
0.440 | D06XZW |  |
0.244 | ||
| ENC004786 |  |
0.380 | D0O6KE |  |
0.232 | ||
| ENC002455 |  |
0.375 | D0WY9N |  |
0.230 | ||
| ENC005327 |  |
0.365 | D06GCK |  |
0.225 | ||
| ENC002706 |  |
0.360 | D0R6RC |  |
0.224 | ||
| ENC004989 |  |
0.346 | D02PMO |  |
0.224 | ||
| ENC000925 |  |
0.333 | D01XWG |  |
0.223 | ||
| ENC002620 |  |
0.330 | D0C1SF |  |
0.222 | ||