[4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
Internal ID | 78f41e42-23de-4294-9867-21afe30ecf0c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
IUPAC Name | [4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate |
SMILES (Canonical) | CCC1(CCC2C(C1)CCC3C2(CCCC3(C)C)C(=O)OC4COC(C(C4O)O)OC5=C(C6=CC(=CC(=C6C=C5)C)C)OC)C |
SMILES (Isomeric) | CCC1(CCC2C(C1)CCC3C2(CCCC3(C)C)C(=O)OC4COC(C(C4O)O)OC5=C(C6=CC(=CC(=C6C=C5)C)C)OC)C |
InChI | InChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3 |
InChI Key | OCBBYXQKZNCDEX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H54O7 |
Molecular Weight | 622.80 g/mol |
Exact Mass | 622.38695406 g/mol |
Topological Polar Surface Area (TPSA) | 94.40 Ų |
XlogP | 9.30 |
There are no found synonyms. |
![2D Structure of [4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate 2D Structure of [4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b799ef70-865c-11ee-9b94-51bfd2642bbc.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4302 | P08183 | P-glycoprotein 1 | 99.23% | 92.98% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.28% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.43% | 92.94% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.95% | 94.80% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.50% | 96.43% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.62% | 97.14% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.06% | 89.62% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.15% | 96.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.06% | 95.17% |
CHEMBL2535 | P11166 | Glucose transporter | 83.00% | 98.75% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.73% | 97.25% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.31% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Catharanthus roseus |
PubChem | 162883792 |
LOTUS | LTS0084318 |
wikiData | Q105189258 |