methyl 3-[(6R,8S,11R,15S)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate
| Internal ID | 8879988a-c980-4145-a2b2-8dd9eb557e7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 3-[(6R,8S,11R,15S)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate |
| SMILES (Canonical) | CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC56CC5(C(CCC6C4(C3)C)C(C)(C)O)CCC(=O)OC)C |
| SMILES (Isomeric) | CC1C[C@]2(CC(C(=O)O2)C)OC3C1[C@]4(CC[C@@]56C[C@@]5(C(CCC6C4(C3)C)C(C)(C)O)CCC(=O)OC)C |
| InChI | InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,24?,27-,28?,29-,30+,31+/m1/s1 |
| InChI Key | YBQWVVDWBNHYPN-TZXWZJMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 6.00 |
| NSC630838 |
| NSC-630838 |
| NCI60_010048 |
![2D Structure of methyl 3-[(6R,8S,11R,15S)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a2b4af0-866d-11ee-bf24-9bc5995a9dbb.jpg "2D Structure of methyl 3-[(6R,8S,11R,15S)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.25% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.95% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.30% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.59% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.17% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.68% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.60% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.13% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.57% | 94.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.42% | 91.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.07% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.44% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.38% | 92.88% |
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.
| Larix kaempferi |
| PubChem | 6711551 |
| LOTUS | LTS0216958 |
| wikiData | Q105346006 |