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Name |
(3R)-nordinone
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Molecular Formula | C18H24O5 | |
IUPAC Name* |
16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione
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SMILES |
CC1CCCCCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
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InChI |
InChI=1S/C18H24O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m1/s1
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InChIKey |
JBVLZTRASUVBJM-GFCCVEGCSA-N
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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: | 320.38 | ALogp: | 3.5 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 23 | QED Weighted: | 0.699 |
Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00002890 |
Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.076 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.99 |
30% Bioavailability (F30%): | 0.448 |
Blood-Brain-Barrier Penetration (BBB): | 0.173 | Plasma Protein Binding (PPB): | 95.64% |
Volume Distribution (VD): | 0.574 | Fu: | 3.25% |
CYP1A2-inhibitor: | 0.874 | CYP1A2-substrate: | 0.397 |
CYP2C19-inhibitor: | 0.836 | CYP2C19-substrate: | 0.063 |
CYP2C9-inhibitor: | 0.669 | CYP2C9-substrate: | 0.971 |
CYP2D6-inhibitor: | 0.882 | CYP2D6-substrate: | 0.423 |
CYP3A4-inhibitor: | 0.677 | CYP3A4-substrate: | 0.116 |
Clearance (CL): | 13.293 | Half-life (T1/2): | 0.927 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.143 |
Drug-inuced Liver Injury (DILI): | 0.816 | AMES Toxicity: | 0.067 |
Rat Oral Acute Toxicity: | 0.165 | Maximum Recommended Daily Dose: | 0.528 |
Skin Sensitization: | 0.643 | Carcinogencity: | 0.03 |
Eye Corrosion: | 0.009 | Eye Irritation: | 0.399 |
Respiratory Toxicity: | 0.715 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002297 | ![]() |
0.818 | D07GRH | ![]() |
0.277 | ||
ENC005003 | ![]() |
0.818 | D07MGA | ![]() |
0.276 | ||
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0.795 | D0P6VV | ![]() |
0.264 | ||
ENC001527 | ![]() |
0.775 | D00ZFP | ![]() |
0.247 | ||
ENC003871 | ![]() |
0.694 | D03YVO | ![]() |
0.243 | ||
ENC001430 | ![]() |
0.694 | D04JHN | ![]() |
0.240 | ||
ENC003872 | ![]() |
0.694 | D0T3HY | ![]() |
0.240 | ||
ENC005002 | ![]() |
0.694 | D0PG8O | ![]() |
0.239 | ||
ENC002298 | ![]() |
0.640 | D0L9ZR | ![]() |
0.236 | ||
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0.640 | D02NSF | ![]() |
0.235 |