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Name |
Nectriacid B
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Molecular Formula | C16H20O4 | |
IUPAC Name* |
(2E,4E,6E,8E,10E)-12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
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SMILES |
C/C(=C\C=C\C(=C\C(=C\C(=O)O)\C)\C)/C=C/C(=O)OC
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InChI |
InChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,9-8+,12-6+,13-10+,14-11+
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InChIKey |
ODVDUKZVQSCKTM-YWGJJOHFSA-N
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Synonyms |
Nectriacid B
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CAS | NA | |
PubChem CID | 139590371 | |
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: | 276.33 | ALogp: | 4.3 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 63.6 | Aromatic Rings: | 0 |
Heavy Atoms: | 20 | QED Weighted: | 0.453 |
Caco-2 Permeability: | -5.005 | MDCK Permeability: | 0.00001640 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.346 |
Human Intestinal Absorption (HIA): | 0.158 | 20% Bioavailability (F20%): | 0.013 |
30% Bioavailability (F30%): | 0.407 |
Blood-Brain-Barrier Penetration (BBB): | 0.43 | Plasma Protein Binding (PPB): | 87.19% |
Volume Distribution (VD): | 0.468 | Fu: | 11.96% |
CYP1A2-inhibitor: | 0.38 | CYP1A2-substrate: | 0.579 |
CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.067 |
CYP2C9-inhibitor: | 0.73 | CYP2C9-substrate: | 0.983 |
CYP2D6-inhibitor: | 0.293 | CYP2D6-substrate: | 0.868 |
CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.138 |
Clearance (CL): | 1.42 | Half-life (T1/2): | 0.938 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.908 |
Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.881 |
Rat Oral Acute Toxicity: | 0.566 | Maximum Recommended Daily Dose: | 0.929 |
Skin Sensitization: | 0.964 | Carcinogencity: | 0.391 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.13 |
Respiratory Toxicity: | 0.95 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003854 | ![]() |
1.000 | D05QDC | ![]() |
0.444 | ||
ENC003852 | ![]() |
0.776 | D02DGU | ![]() |
0.436 | ||
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0.343 | D0G3PI | ![]() |
0.436 | ||
ENC005165 | ![]() |
0.333 | D00DKK | ![]() |
0.436 | ||
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0.333 | D0B1IP | ![]() |
0.352 | ||
ENC001936 | ![]() |
0.333 | D0A7MY | ![]() |
0.317 | ||
ENC002117 | ![]() |
0.327 | D0S7WX | ![]() |
0.294 | ||
ENC003161 | ![]() |
0.327 | D0FG6M | ![]() |
0.252 | ||
ENC005873 | ![]() |
0.318 | D0MY8N | ![]() |
0.226 | ||
ENC001754 | ![]() |
0.317 | D06BLQ | ![]() |
0.189 |