|
Name |
2'-Aminodechlorogeodoxin
|
Molecular Formula | C17H15NO8 | |
IUPAC Name* |
methyl (2R)-2'-amino-5-hydroxy-5'-methoxy-7-methyl-3',4-dioxospiro[1,3-benzodioxine-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
|
|
SMILES |
CC1=CC(=C2C(=C1)O[C@@]3(C(=CC(=O)C(=C3C(=O)OC)N)OC)OC2=O)O
|
|
InChI |
InChI=1S/C17H15NO8/c1-7-4-8(19)12-10(5-7)25-17(26-15(12)21)11(23-2)6-9(20)14(18)13(17)16(22)24-3/h4-6,19H,18H2,1-3H3/t17-/m0/s1
|
|
InChIKey |
ZTAIZVQCSGMCHP-KRWDZBQOSA-N
|
|
Synonyms |
2'-aminodechlorogeodoxin
|
|
CAS | NA | |
PubChem CID | 146683388 | |
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: | 361.3 | ALogp: | 1.8 |
HBD: | 2 | HBA: | 9 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.735 |
Caco-2 Permeability: | -5.613 | MDCK Permeability: | 0.00007750 |
Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.023 |
Human Intestinal Absorption (HIA): | 0.871 | 20% Bioavailability (F20%): | 0.905 |
30% Bioavailability (F30%): | 0.986 |
Blood-Brain-Barrier Penetration (BBB): | 0.906 | Plasma Protein Binding (PPB): | 77.88% |
Volume Distribution (VD): | 1.109 | Fu: | 24.47% |
CYP1A2-inhibitor: | 0.737 | CYP1A2-substrate: | 0.743 |
CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.336 |
CYP2C9-inhibitor: | 0.245 | CYP2C9-substrate: | 0.077 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.178 |
CYP3A4-inhibitor: | 0.213 | CYP3A4-substrate: | 0.317 |
Clearance (CL): | 4.415 | Half-life (T1/2): | 0.355 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.815 |
Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.945 |
Rat Oral Acute Toxicity: | 0.739 | Maximum Recommended Daily Dose: | 0.507 |
Skin Sensitization: | 0.537 | Carcinogencity: | 0.861 |
Eye Corrosion: | 0.008 | Eye Irritation: | 0.056 |
Respiratory Toxicity: | 0.887 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004116 | 0.795 | D0C1SF | 0.286 | ||||
ENC003213 | 0.663 | D0G4KG | 0.255 | ||||
ENC005981 | 0.468 | D06GCK | 0.252 | ||||
ENC002743 | 0.440 | D07MGA | 0.248 | ||||
ENC004059 | 0.411 | D0L1JW | 0.240 | ||||
ENC006072 | 0.400 | D0O6KE | 0.237 | ||||
ENC003136 | 0.400 | D0N1FS | 0.233 | ||||
ENC002197 | 0.392 | D09DHY | 0.230 | ||||
ENC002852 | 0.380 | D01XWG | 0.227 | ||||
ENC003814 | 0.378 | D0G5UB | 0.226 |