NPs Basic Information
|
Name |
Thiocladospolide F
|
| Molecular Formula | C24H38O8S | |
| IUPAC Name* |
(3S,6S,12R)-6-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]-12-methyl-oxacyclododecane-2,5-dione
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|
| SMILES |
C[C@@H]1CCCCC[C@@H](C(=O)C[C@@H](C(=O)O1)S[C@H]2CC(=O)[C@H](CCCCC[C@H](OC2=O)C)O)O
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|
| InChI |
InChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)19(27)13-21(23(29)31-15)33-22-14-20(28)18(26)12-8-4-6-10-16(2)32-24(22)30/h15-18,21-22,25-26H,3-14H2,1-2H3/t15-,16-,17+,18+,21+,22+/m1/s1
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| InChIKey |
PMYSYMWTPXHZLY-OVNCRBCESA-N
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| Synonyms |
Thiocladospolide F
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|
| CAS | NA | |
| PubChem CID | 156582695 | |
| 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: | 486.6 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 153.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 33 | QED Weighted: | 0.562 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.863 | MDCK Permeability: | 0.00003760 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.303 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.817 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 88.24% |
| Volume Distribution (VD): | 0.461 | Fu: | 5.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.195 |
| CYP2C19-inhibitor: | 0.257 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.262 | CYP2C9-substrate: | 0.471 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 6.612 | Half-life (T1/2): | 0.648 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.565 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.875 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.451 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.053 |
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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 |  |
0.430 | D00SBN |  |
0.258 | ||
| ENC002164 |  |
0.384 | D06OMK |  |
0.255 | ||
| ENC002181 |  |
0.384 | D0Z4UN |  |
0.253 | ||
| ENC004422 |  |
0.371 | D08VSI |  |
0.252 | ||
| ENC002063 |  |
0.358 | D03LJR |  |
0.235 | ||
| ENC004420 |  |
0.348 | D0K3QS |  |
0.220 | ||
| ENC002048 |  |
0.345 | D0K7HU |  |
0.220 | ||
| ENC004121 |  |
0.339 | D0V7WS |  |
0.216 | ||
| ENC003570 |  |
0.339 | D08NLN |  |
0.215 | ||
| ENC002735 |  |
0.330 | D04DJN |  |
0.210 | ||