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Name |
Aspergilate C
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Molecular Formula | C16H22O7 | |
IUPAC Name* |
ethyl (2R,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate
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SMILES |
CCOC(=O)[C@@H](C[C@@H](C1=C(C=CC(=C1O)C(=O)C)O)OC)OC
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InChI |
InChI=1S/C16H22O7/c1-5-23-16(20)13(22-4)8-12(21-3)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13+/m0/s1
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InChIKey |
AYCQHRWRVMUNOZ-QWHCGFSZSA-N
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Synonyms |
Aspergilate C
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|
CAS | NA | |
PubChem CID | 146684430 | |
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 | |
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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: | 326.34 | ALogp: | 1.7 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 102.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 23 | QED Weighted: | 0.559 |
Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00001840 |
Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.013 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.69 |
Blood-Brain-Barrier Penetration (BBB): | 0.461 | Plasma Protein Binding (PPB): | 69.47% |
Volume Distribution (VD): | 0.443 | Fu: | 35.13% |
CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.589 |
CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.657 |
CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.61 |
CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.292 |
CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.364 |
Clearance (CL): | 10.881 | Half-life (T1/2): | 0.329 |
hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.263 |
Drug-inuced Liver Injury (DILI): | 0.644 | AMES Toxicity: | 0.47 |
Rat Oral Acute Toxicity: | 0.178 | Maximum Recommended Daily Dose: | 0.882 |
Skin Sensitization: | 0.711 | Carcinogencity: | 0.315 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.183 |
Respiratory Toxicity: | 0.643 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004218 | 0.794 | D0Y6KO | 0.305 | ||||
ENC004220 | 0.681 | D0HD9K | 0.286 | ||||
ENC004221 | 0.657 | D0U0OT | 0.278 | ||||
ENC004217 | 0.627 | D0K3LW | 0.276 | ||||
ENC005601 | 0.423 | D00HDU | 0.268 | ||||
ENC000964 | 0.359 | D0WN0U | 0.255 | ||||
ENC004507 | 0.346 | D0AY7K | 0.252 | ||||
ENC004053 | 0.320 | D0A1DH | 0.248 | ||||
ENC005170 | 0.314 | D0U9QU | 0.247 | ||||
ENC003828 | 0.312 | D06TNL | 0.247 |