NPs Basic Information
|
Name |
Talaketides D
|
| Molecular Formula | C10H16O3 | |
| IUPAC Name* |
4-methoxy-1,3-dimethyl-6-methylidenecyclohex-4-ene-1,2-diol
|
|
| SMILES |
C=C1C=C(OC)C(C)C(O)C1(C)O
|
|
| InChI |
InChI=1S/C10H16O3/c1-6-5-8(13-4)7(2)9(11)10(6,3)12/h5,7,9,11-12H,1H2,2-4H3/t7-,9+,10+/m0/s1
|
|
| InChIKey |
MTTLYYGJMSXYCL-FXBDTBDDSA-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: | 184.23 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00003340 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.083 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 51.48% |
| Volume Distribution (VD): | 1.411 | Fu: | 59.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.615 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.123 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.233 |
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ADMET: Excretion
| Clearance (CL): | 7.127 | Half-life (T1/2): | 0.661 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.475 |
| Drug-inuced Liver Injury (DILI): | 0.361 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.342 | Carcinogencity: | 0.881 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.099 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC004965 |  |
0.692 | D0L2LS |  |
0.181 | ||
| ENC004966 |  |
0.692 | D0P0HT |  |
0.180 | ||
| ENC005579 |  |
0.391 | D05GKD |  |
0.178 | ||
| ENC001525 |  |
0.354 | D08PIQ |  |
0.178 | ||
| ENC005472 |  |
0.354 | D07DVK |  |
0.174 | ||
| ENC004166 |  |
0.333 | D0CW1P |  |
0.174 | ||
| ENC004165 |  |
0.333 | D0FL5V |  |
0.174 | ||
| ENC004167 |  |
0.314 | D03IKT |  |
0.174 | ||
| ENC004168 |  |
0.314 | D0IT2G |  |
0.174 | ||
| ENC003147 |  |
0.291 | D0F1EX |  |
0.174 | ||