|
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 |
Chemical Classification: |
|
|
---|
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 |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.202 | Plasma Protein Binding (PPB): | 37.08% |
Volume Distribution (VD): | 1.436 | Fu: | 58.90% |
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 |
Clearance (CL): | 9.086 | Half-life (T1/2): | 0.843 |
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 |
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 |