NPs Basic Information
|
Name |
Thiocladospolide E
|
| Molecular Formula | C14H26O5S | |
| IUPAC Name* |
(3R,5S,6S,12S)-5,6-dihydroxy-3-(2-hydroxyethylsulfanyl)-12-methyl-oxacyclododecan-2-one
|
|
| SMILES |
C[C@H]1CCCCC[C@@H]([C@H](C[C@H](C(=O)O1)SCCO)O)O
|
|
| InChI |
InChI=1S/C14H26O5S/c1-10-5-3-2-4-6-11(16)12(17)9-13(14(18)19-10)20-8-7-15/h10-13,15-17H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
|
|
| InChIKey |
SVWMDBAQMTYMLX-ZDEQEGDKSA-N
|
|
| Synonyms |
Thiocladospolide E
|
|
| CAS | NA | |
| PubChem CID | 146683424 | |
| 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: | 306.42 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.977 | MDCK Permeability: | 0.00003250 |
| Pgp-inhibitor: | 0.923 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.971 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.202 | Plasma Protein Binding (PPB): | 37.08% |
| Volume Distribution (VD): | 1.436 | Fu: | 58.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.166 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.727 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 9.086 | Half-life (T1/2): | 0.843 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.161 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.104 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.648 |
| Eye Corrosion: | 0.046 | Eye Irritation: | 0.467 |
| Respiratory Toxicity: | 0.326 |
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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 | ||
| ENC004419 |  |
0.481 | D04URO |  |
0.267 | ||
| ENC002200 |  |
0.478 | D07GRH |  |
0.244 | ||
| ENC002098 |  |
0.478 | D04VIS |  |
0.242 | ||
| ENC002181 |  |
0.443 | D03DVJ |  |
0.229 | ||
| ENC002164 |  |
0.443 | D0KR5B |  |
0.223 | ||
| ENC002735 |  |
0.438 | D0Z4EI |  |
0.217 | ||
| ENC002063 |  |
0.436 | D0N4PZ |  |
0.214 | ||
| ENC004377 |  |
0.419 | D0Z1FX |  |
0.213 | ||
| ENC003404 |  |
0.419 | D04JPJ |  |
0.213 | ||
| ENC004420 |  |
0.402 | D0D1SG |  |
0.212 | ||