NPs Basic Information
|
Name |
citreoviridin I
|
| Molecular Formula | C23H32O8 | |
| IUPAC Name* |
6-[8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7,8-dihydroxy-7-methylocta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
|
|
| SMILES |
COc1cc(=O)oc(C=CC=CC=CC(C)(O)C(O)C2(C)OC(C)C(C)(O)C2O)c1C
|
|
| InChI |
InChI=1S/C23H32O8/c1-14-16(30-18(24)13-17(14)29-6)11-9-7-8-10-12-21(3,27)19(25)23(5)20(26)22(4,28)15(2)31-23/h7-13,15,19-20,25-28H,1-6H3/b8-7+,11-9+,12-10+
|
|
| InChIKey |
QGKHRSQSPZSBJF-BGSVYHRFSA-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: | 436.5 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 129.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.478 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.072 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.742 | Pgp-substrate: | 0.866 |
| Human Intestinal Absorption (HIA): | 0.451 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.981 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 80.21% |
| Volume Distribution (VD): | 1.583 | Fu: | 11.89% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.738 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.11 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.217 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.963 | Half-life (T1/2): | 0.599 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.762 | Human Hepatotoxicity (H-HT): | 0.941 |
| Drug-inuced Liver Injury (DILI): | 0.71 | AMES Toxicity: | 0.358 |
| Rat Oral Acute Toxicity: | 0.928 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.906 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.958 |
——————————————————————————————————————————
*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 | ||
| ENC005764 |  |
0.745 | D05QDC |  |
0.259 | ||
| ENC003144 |  |
0.663 | D0B1IP |  |
0.236 | ||
| ENC005994 |  |
0.583 | D0E9KA |  |
0.197 | ||
| ENC001850 |  |
0.519 | D0Q0PR |  |
0.196 | ||
| ENC005399 |  |
0.434 | D0FG6M |  |
0.193 | ||
| ENC005400 |  |
0.419 | D0W2EK |  |
0.181 | ||
| ENC003443 |  |
0.359 | D00DKK |  |
0.175 | ||
| ENC005401 |  |
0.328 | D02DGU |  |
0.175 | ||
| ENC004633 |  |
0.310 | D0G3PI |  |
0.175 | ||
| ENC005949 |  |
0.309 | D0G6AB |  |
0.171 | ||