NPs Basic Information
|
Name |
Thiocladospolide H
|
| Molecular Formula | C15H24O6S | |
| IUPAC Name* |
(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
|
|
| SMILES |
C[C@@H]1CCCCCCC(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)O)O
|
|
| InChI |
InChI=1S/C15H24O6S/c1-10-6-4-2-3-5-7-11(16)8-13(15(20)21-10)22-9-12(17)14(18)19/h10,12-13,17H,2-9H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
|
|
| InChIKey |
SNYHQBOFQSOLPL-RTXFEEFZSA-N
|
|
| Synonyms |
Thiocladospolide H
|
|
| CAS | NA | |
| PubChem CID | 156582697 | |
| 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: | 332.4 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.878 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.713 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.271 | Plasma Protein Binding (PPB): | 55.16% |
| Volume Distribution (VD): | 0.686 | Fu: | 49.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.143 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.141 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.841 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 4.231 | Half-life (T1/2): | 0.945 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.783 | AMES Toxicity: | 0.19 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.763 | Carcinogencity: | 0.149 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.664 |
| Respiratory Toxicity: | 0.257 |
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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 | ||
| ENC003570 |  |
0.809 | D04URO |  |
0.250 | ||
| ENC004419 |  |
0.718 | D0M1VC |  |
0.235 | ||
| ENC002048 |  |
0.524 | D02IIW |  |
0.231 | ||
| ENC002063 |  |
0.481 | D0N4PZ |  |
0.230 | ||
| ENC004421 |  |
0.414 | D0IX6I |  |
0.224 | ||
| ENC004121 |  |
0.402 | D03WAJ |  |
0.222 | ||
| ENC004422 |  |
0.398 | D0L9ZR |  |
0.221 | ||
| ENC002181 |  |
0.395 | D0S8LV |  |
0.220 | ||
| ENC002164 |  |
0.395 | D07GRH |  |
0.214 | ||
| ENC005007 |  |
0.393 | D0P2YU |  |
0.212 | ||