|
Name |
Pestalotiopyrone G
|
Molecular Formula | C10H12O3 | |
IUPAC Name* |
6-[(Z)-but-2-en-2-yl]-4-methoxypyran-2-one
|
|
SMILES |
C/C=C(/C)\C1=CC(=CC(=O)O1)OC
|
|
InChI |
InChI=1S/C10H12O3/c1-4-7(2)9-5-8(12-3)6-10(11)13-9/h4-6H,1-3H3/b7-4-
|
|
InChIKey |
HOXZLCMLRLXRIN-DAXSKMNVSA-N
|
|
Synonyms |
Pestalotiopyrone G
|
|
CAS | NA | |
PubChem CID | 52920646 | |
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: | 180.2 | ALogp: | 2.1 |
HBD: | 0 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.702 |
Caco-2 Permeability: | -4.585 | MDCK Permeability: | 0.00001870 |
Pgp-inhibitor: | 0.109 | Pgp-substrate: | 0.007 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.016 |
30% Bioavailability (F30%): | 0.996 |
Blood-Brain-Barrier Penetration (BBB): | 0.106 | Plasma Protein Binding (PPB): | 91.80% |
Volume Distribution (VD): | 0.946 | Fu: | 21.41% |
CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.947 |
CYP2C19-inhibitor: | 0.633 | CYP2C19-substrate: | 0.61 |
CYP2C9-inhibitor: | 0.158 | CYP2C9-substrate: | 0.225 |
CYP2D6-inhibitor: | 0.225 | CYP2D6-substrate: | 0.641 |
CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.417 |
Clearance (CL): | 11.227 | Half-life (T1/2): | 0.725 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.896 |
Drug-inuced Liver Injury (DILI): | 0.54 | AMES Toxicity: | 0.042 |
Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.06 |
Skin Sensitization: | 0.127 | Carcinogencity: | 0.734 |
Eye Corrosion: | 0.871 | Eye Irritation: | 0.978 |
Respiratory Toxicity: | 0.204 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002315 | 1.000 | D05CKR | 0.258 | ||||
ENC002656 | 0.698 | D0DJ1B | 0.242 | ||||
ENC002754 | 0.620 | D0FA2O | 0.242 | ||||
ENC003501 | 0.563 | D0AN7B | 0.239 | ||||
ENC001650 | 0.532 | D09GYT | 0.230 | ||||
ENC003971 | 0.500 | D08SKH | 0.227 | ||||
ENC002737 | 0.469 | D0E9CD | 0.226 | ||||
ENC002736 | 0.451 | D0G4KG | 0.222 | ||||
ENC005908 | 0.442 | D02XJY | 0.217 | ||||
ENC002479 | 0.431 | D02DPU | 0.212 |