NPs Basic Information
|
Name |
Talaketides C
|
| Molecular Formula | C15H24O5 | |
| IUPAC Name* |
(4,6-dimethoxy-1,3-dimethyl-2-oxocyclohex-3-en-1-yl)2-methylbutanoate
|
|
| SMILES |
CCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)CC1OC
|
|
| InChI |
InChI=1S/C15H24O5/c1-7-9(2)14(17)20-15(4)12(19-6)8-11(18-5)10(3)13(15)16/h9,12H,7-8H2,1-6H3/t9-,12+,15+/m0/s1
|
|
| InChIKey |
RCKOGKAEFJRERK-TURKWSHLSA-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: | 284.35 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.726 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.605 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.97 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.969 | Plasma Protein Binding (PPB): | 56.85% |
| Volume Distribution (VD): | 0.753 | Fu: | 52.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.421 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.885 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.044 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.245 | CYP3A4-substrate: | 0.667 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.97 | Half-life (T1/2): | 0.332 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.639 |
| Drug-inuced Liver Injury (DILI): | 0.427 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.116 |
——————————————————————————————————————————
*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 | ||
| ENC004961 |  |
0.607 | D0WY9N |  |
0.261 | ||
| ENC002328 |  |
0.411 | D0B9EJ |  |
0.237 | ||
| ENC002329 |  |
0.411 | D06WTZ |  |
0.222 | ||
| ENC003749 |  |
0.346 | D0C1SF |  |
0.219 | ||
| ENC003040 |  |
0.333 | D0I5HV |  |
0.212 | ||
| ENC003094 |  |
0.333 | D09PJX |  |
0.208 | ||
| ENC002888 |  |
0.283 | D02DKD |  |
0.200 | ||
| ENC002887 |  |
0.283 | D0ZK8H |  |
0.200 | ||
| ENC005032 |  |
0.283 | D0K3LW |  |
0.200 | ||
| ENC005217 |  |
0.278 | D0A4JK |  |
0.197 | ||