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Name |
Pestalotioprolide H
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Molecular Formula | C15H22O4 | |
IUPAC Name* |
(6Z,8E,10R,14S)-10-methoxy-14-methyl-1-oxacyclotetradeca-6,8-diene-2,5-dione
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SMILES |
C[C@H]1CCC[C@H](/C=C/C=C\C(=O)CCC(=O)O1)OC
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InChI |
InChI=1S/C15H22O4/c1-12-6-5-9-14(18-2)8-4-3-7-13(16)10-11-15(17)19-12/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3/b7-3-,8-4+/t12-,14-/m0/s1
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InChIKey |
NISDWZQHEBJHTR-LOYJTWOJSA-N
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Synonyms |
Pestalotioprolide H; CHEMBL3936686
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CAS | NA | |
PubChem CID | 134148698 | |
ChEMBL ID | CHEMBL3936686 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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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 | |
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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: | 266.33 | ALogp: | 2.1 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.683 |
Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00002440 |
Pgp-inhibitor: | 0.947 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.055 |
30% Bioavailability (F30%): | 0.942 |
Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 63.17% |
Volume Distribution (VD): | 0.437 | Fu: | 32.60% |
CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.105 |
CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.507 |
CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.672 |
CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.853 |
CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.223 |
Clearance (CL): | 7.1 | Half-life (T1/2): | 0.899 |
hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.925 |
Drug-inuced Liver Injury (DILI): | 0.149 | AMES Toxicity: | 0.43 |
Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.929 |
Skin Sensitization: | 0.952 | Carcinogencity: | 0.864 |
Eye Corrosion: | 0.869 | Eye Irritation: | 0.474 |
Respiratory Toxicity: | 0.244 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003475 | ![]() |
0.746 | D0C7JF | ![]() |
0.278 | ||
ENC003836 | ![]() |
0.631 | D0F1UL | ![]() |
0.245 | ||
ENC001414 | ![]() |
0.392 | D0D2VS | ![]() |
0.239 | ||
ENC002312 | ![]() |
0.381 | D0M5RF | ![]() |
0.229 | ||
ENC002313 | ![]() |
0.381 | D0K7LU | ![]() |
0.229 | ||
ENC005137 | ![]() |
0.381 | D0X5KF | ![]() |
0.221 | ||
ENC003465 | ![]() |
0.373 | D0G8BV | ![]() |
0.219 | ||
ENC003467 | ![]() |
0.373 | D0IL7L | ![]() |
0.216 | ||
ENC000456 | ![]() |
0.364 | D0Q4SD | ![]() |
0.212 | ||
ENC002843 | ![]() |
0.356 | D0F2AK | ![]() |
0.212 |