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Name |
Nectriacid A
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Molecular Formula | C15H18O4 | |
IUPAC Name* |
(2E,4E,6E,8E,10E)-3,5,9-trimethyldodeca-2,4,6,8,10-pentaenedioic acid
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SMILES |
C/C(=C\C=C\C(=C\C(=C\C(=O)O)\C)\C)/C=C/C(=O)O
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InChI |
InChI=1S/C15H18O4/c1-11(7-8-14(16)17)5-4-6-12(2)9-13(3)10-15(18)19/h4-10H,1-3H3,(H,16,17)(H,18,19)/b6-4+,8-7+,11-5+,12-9+,13-10+
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InChIKey |
ZUFWMVGBPCQMRJ-ORXCQCOUSA-N
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Synonyms |
Nectriacid A
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CAS | NA | |
PubChem CID | 139590370 | |
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: | 262.3 | ALogp: | 4.0 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
Heavy Atoms: | 19 | QED Weighted: | 0.562 |
Caco-2 Permeability: | -5.451 | MDCK Permeability: | 0.00000968 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.749 |
Human Intestinal Absorption (HIA): | 0.115 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.008 |
Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 88.15% |
Volume Distribution (VD): | 0.409 | Fu: | 8.42% |
CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.084 |
CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.043 |
CYP2C9-inhibitor: | 0.525 | CYP2C9-substrate: | 0.94 |
CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.279 |
CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.045 |
Clearance (CL): | 0.904 | Half-life (T1/2): | 0.939 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.954 |
Drug-inuced Liver Injury (DILI): | 0.267 | AMES Toxicity: | 0.744 |
Rat Oral Acute Toxicity: | 0.648 | Maximum Recommended Daily Dose: | 0.932 |
Skin Sensitization: | 0.961 | Carcinogencity: | 0.26 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.264 |
Respiratory Toxicity: | 0.944 |
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0.776 | D0G3PI | ![]() |
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0.226 | ||
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