methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-oxohept-6-enoate
Internal ID | b399ef1f-06bb-4796-a800-c9759c45d1b7 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-oxohept-6-enoate |
SMILES (Canonical) | CC(=C)C(=O)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC |
SMILES (Isomeric) | CC(=C)C(=O)CC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)OC |
InChI | InChI=1S/C31H48O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,25-26,33H,1,9-18H2,2-8H3/t20-,21-,25-,26+,29+,30-,31+/m0/s1 |
InChI Key | OZHXHHPPUQFCCJ-XUERQODISA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H48O4 |
Molecular Weight | 484.70 g/mol |
Exact Mass | 484.35526001 g/mol |
Topological Polar Surface Area (TPSA) | 63.60 Ų |
XlogP | 6.50 |
There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-oxohept-6-enoate 2D Structure of methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-oxohept-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f1255a0-85e3-11ee-a860-019d6e5e95cc.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.85% | 94.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.64% | 82.69% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.11% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.70% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.58% | 91.24% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.72% | 91.49% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.02% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.01% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.86% | 98.05% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.83% | 89.05% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.74% | 93.03% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
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.
Ozoroa insignis |
PubChem | 163034307 |
LOTUS | LTS0204697 |
wikiData | Q105203812 |