NPs Basic Information
|
Name |
Thiocladospolide G
|
| Molecular Formula | C15H24O7S | |
| IUPAC Name* |
(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
|
|
| SMILES |
C[C@@H]1CCCCC[C@@H](C(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)O)O)O
|
|
| InChI |
InChI=1S/C15H24O7S/c1-9-5-3-2-4-6-10(16)11(17)7-13(15(21)22-9)23-8-12(18)14(19)20/h9-10,12-13,16,18H,2-8H2,1H3,(H,19,20)/t9-,10+,12-,13+/m1/s1
|
|
| InChIKey |
GSTWZLPEJDAGJV-DNIRFERGSA-N
|
|
| Synonyms |
Thiocladospolide G
|
|
| CAS | NA | |
| PubChem CID | 156582696 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 348.4 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 146.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.647 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.252 | MDCK Permeability: | 0.00000759 |
| Pgp-inhibitor: | 0.83 | Pgp-substrate: | 0.515 |
| Human Intestinal Absorption (HIA): | 0.756 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.892 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.46 | Plasma Protein Binding (PPB): | 62.37% |
| Volume Distribution (VD): | 0.338 | Fu: | 48.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.577 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.54 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 3.161 | Half-life (T1/2): | 0.923 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.44 |
| Rat Oral Acute Toxicity: | 0.15 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.114 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.334 |
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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 | ||
| ENC004420 |  |
0.718 | D04URO |  |
0.275 | ||
| ENC002048 |  |
0.628 | D02IIW |  |
0.239 | ||
| ENC002063 |  |
0.587 | D07GRH |  |
0.238 | ||
| ENC003570 |  |
0.582 | D0IX6I |  |
0.231 | ||
| ENC004421 |  |
0.551 | D0P2YU |  |
0.231 | ||
| ENC004422 |  |
0.532 | D0S8LV |  |
0.228 | ||
| ENC002164 |  |
0.500 | D0N4PZ |  |
0.225 | ||
| ENC002181 |  |
0.500 | D03DVJ |  |
0.224 | ||
| ENC004121 |  |
0.481 | D04JPJ |  |
0.224 | ||
| ENC004418 |  |
0.430 | D0K7HU |  |
0.221 | ||