|
Name |
Guignardianone C
|
Molecular Formula | C15H16O5 | |
IUPAC Name* |
methyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
|
|
SMILES |
CC(C)[C@@]1(O/C(=C\C2=CC=CC=C2)/C(=O)O1)C(=O)OC
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|
InChI |
InChI=1S/C15H16O5/c1-10(2)15(14(17)18-3)19-12(13(16)20-15)9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9-/t15-/m0/s1
|
|
InChIKey |
WOLRXTMBZKSHDQ-LMRWQKIVSA-N
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|
Synonyms |
Guignardianone C
|
|
CAS | NA | |
PubChem CID | 102435405 | |
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: | 276.28 | ALogp: | 3.4 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 61.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.627 |
Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00004160 |
Pgp-inhibitor: | 0.443 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.85 |
30% Bioavailability (F30%): | 0.992 |
Blood-Brain-Barrier Penetration (BBB): | 0.237 | Plasma Protein Binding (PPB): | 94.38% |
Volume Distribution (VD): | 1.355 | Fu: | 5.62% |
CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.479 |
CYP2C19-inhibitor: | 0.734 | CYP2C19-substrate: | 0.828 |
CYP2C9-inhibitor: | 0.6 | CYP2C9-substrate: | 0.016 |
CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.09 |
CYP3A4-inhibitor: | 0.264 | CYP3A4-substrate: | 0.559 |
Clearance (CL): | 8.488 | Half-life (T1/2): | 0.136 |
hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.923 |
Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.933 |
Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.008 |
Skin Sensitization: | 0.771 | Carcinogencity: | 0.354 |
Eye Corrosion: | 0.234 | Eye Irritation: | 0.641 |
Respiratory Toxicity: | 0.035 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002130 | 0.783 | D0L1WV | 0.333 | ||||
ENC004674 | 0.739 | D01ZJK | 0.323 | ||||
ENC003616 | 0.531 | D06IXT | 0.312 | ||||
ENC002586 | 0.352 | D08CCE | 0.307 | ||||
ENC000174 | 0.339 | D03KOZ | 0.299 | ||||
ENC000637 | 0.338 | D0B7OD | 0.297 | ||||
ENC000214 | 0.338 | D08EOD | 0.297 | ||||
ENC003342 | 0.337 | D07RGW | 0.286 | ||||
ENC001616 | 0.333 | D05OFX | 0.280 | ||||
ENC002585 | 0.326 | D0S7VO | 0.280 |