NPs Basic Information
|
Name |
Thiocladospolide A
|
| Molecular Formula | C16H26O6S | |
| IUPAC Name* |
methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
|
|
| SMILES |
C[C@@H]1CCCCCCC(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)OC)O
|
|
| InChI |
InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1
|
|
| InChIKey |
HFADDBYELHNUNP-BNOWGMLFSA-N
|
|
| Synonyms |
Thiocladospolide A
|
|
| CAS | NA | |
| PubChem CID | 139053060 | |
| 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: | 346.4 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.782 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.308 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.317 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.357 | Plasma Protein Binding (PPB): | 40.24% |
| Volume Distribution (VD): | 0.928 | Fu: | 61.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.218 |
| CYP2C19-inhibitor: | 0.555 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.765 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.201 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 6.472 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.242 |
| Drug-inuced Liver Injury (DILI): | 0.606 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.704 |
| Skin Sensitization: | 0.735 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.18 |
| Respiratory Toxicity: | 0.074 |
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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 |  |
0.809 | D0K7HU |  |
0.229 | ||
| ENC002048 |  |
0.641 | D0M1VC |  |
0.228 | ||
| ENC004419 |  |
0.582 | D04URO |  |
0.226 | ||
| ENC002063 |  |
0.429 | D0Q4SD |  |
0.225 | ||
| ENC004421 |  |
0.427 | D07XJM |  |
0.223 | ||
| ENC004422 |  |
0.424 | D0IX6I |  |
0.218 | ||
| ENC003318 |  |
0.398 | D0S5NG |  |
0.218 | ||
| ENC003728 |  |
0.393 | D02PPN |  |
0.217 | ||
| ENC004121 |  |
0.372 | D0H5DU |  |
0.216 | ||
| ENC002298 |  |
0.371 | D03WAJ |  |
0.215 | ||