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Name |
Stachyline E
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Molecular Formula | C13H18O5 | |
IUPAC Name* |
2-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]aceticacid
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|
SMILES |
CC(C)(O)C(O)COc1ccc(CC(=O)O)cc1
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|
InChI |
InChI=1S/C13H18O5/c1-13(2,17)11(14)8-18-10-5-3-9(4-6-10)7-12(15)16/h3-6,11,14,17H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
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|
InChIKey |
ZZVAFINHVIXFPI-NSHDSACASA-N
|
|
Synonyms |
NA
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|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 254.28 | ALogp: | 0.8 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 18 | QED Weighted: | 0.711 |
Caco-2 Permeability: | -5.184 | MDCK Permeability: | 0.00066541 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.031 |
Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.01 |
Blood-Brain-Barrier Penetration (BBB): | 0.285 | Plasma Protein Binding (PPB): | 73.63% |
Volume Distribution (VD): | 0.145 | Fu: | 28.86% |
CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.049 |
CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.298 |
CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.957 |
CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.292 |
CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.13 |
Clearance (CL): | 6.812 | Half-life (T1/2): | 0.796 |
hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.098 |
Drug-inuced Liver Injury (DILI): | 0.875 | AMES Toxicity: | 0.077 |
Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.007 |
Skin Sensitization: | 0.089 | Carcinogencity: | 0.262 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.034 |
Respiratory Toxicity: | 0.006 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005263 | 1.000 | D01UXC | 0.493 | ||||
ENC005827 | 0.532 | D02HXS | 0.431 | ||||
ENC005828 | 0.532 | D03XTC | 0.413 | ||||
ENC000074 | 0.493 | D02AQY | 0.410 | ||||
ENC000006 | 0.472 | D0VB0U | 0.394 | ||||
ENC005261 | 0.471 | D0KD1U | 0.389 | ||||
ENC003949 | 0.460 | D0I2MK | 0.384 | ||||
ENC005262 | 0.403 | D0B3QM | 0.371 | ||||
ENC001338 | 0.400 | D0Y7EM | 0.343 | ||||
ENC005220 | 0.382 | D03ROX | 0.341 |