NPs Basic Information
|
Name |
Alternaritin C
|
| Molecular Formula | C12H16O3 | |
| IUPAC Name* |
1,1,3-trimethyl-3,4-dihydroisochromene-6,8-diol
|
|
| SMILES |
CC1Cc2cc(O)cc(O)c2C(C)(C)O1
|
|
| InChI |
InChI=1S/C12H16O3/c1-7-4-8-5-9(13)6-10(14)11(8)12(2,3)15-7/h5-7,13-14H,4H2,1-3H3/t7-/m1/s1
|
|
| InChIKey |
TXQSBJNOHGGARG-SSDOTTSWSA-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: | 208.26 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.689 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.595 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.482 |
| 30% Bioavailability (F30%): | 0.021 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.139 | Plasma Protein Binding (PPB): | 66.31% |
| Volume Distribution (VD): | 3.341 | Fu: | 25.11% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.528 | CYP1A2-substrate: | 0.587 |
| CYP2C19-inhibitor: | 0.151 | CYP2C19-substrate: | 0.658 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.828 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.356 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.649 | Half-life (T1/2): | 0.881 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.261 | AMES Toxicity: | 0.225 |
| Rat Oral Acute Toxicity: | 0.184 | Maximum Recommended Daily Dose: | 0.377 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.319 |
| Eye Corrosion: | 0.07 | Eye Irritation: | 0.788 |
| Respiratory Toxicity: | 0.857 |
——————————————————————————————————————————
*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 | ||
| ENC005249 |  |
0.500 | D07MGA |  |
0.263 | ||
| ENC000960 |  |
0.500 | D07EXH |  |
0.255 | ||
| ENC005248 |  |
0.500 | D0M8RC |  |
0.242 | ||
| ENC005369 |  |
0.407 | D0W6DG |  |
0.241 | ||
| ENC003031 |  |
0.404 | D0P1FO |  |
0.238 | ||
| ENC002387 |  |
0.397 | D03XES |  |
0.236 | ||
| ENC001509 |  |
0.368 | D02UFG |  |
0.231 | ||
| ENC000757 |  |
0.350 | D0L7AS |  |
0.226 | ||
| ENC005718 |  |
0.345 | D0WE3O |  |
0.220 | ||
| ENC003735 |  |
0.345 | D02NSF |  |
0.214 | ||