(E,2S)-8-[(2R)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol

Details

• Internal ID: e8d523f2-5a3a-48ac-8e99-90115899a662
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (E,2S)-8-[(2R)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC(O1)C2(CCC(O2)C3(CCC(O3)C(C)(C)O)C)C)O)CCC4C(O4)(C)C
• SMILES (Isomeric): C/C(=C\CC[C@@](C)([C@H]1CC[C@@H](O1)[C@]2(CC[C@H](O2)[C@@]3(CC[C@@H](O3)C(C)(C)O)C)C)O)/CC[C@@H]4C(O4)(C)C
• InChI: InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22-,23-,24-,25+,28+,29-,30+/m1/s1
• InChI Key: MVNNEPVTEFGSLB-CTYDIVEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₆
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.37638937 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.16%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.77%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.73%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	89.95%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.84%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.79%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.69%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.38%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.79%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.95%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.47%	97.47%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.04%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.97%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.67%	98.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.43%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.67%	97.28%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.62%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.49%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.47%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.16%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.05%	96.95%

Plants that contains it

• Spathelia glabrescens

Cross-Links

• PubChem: 162978747
• LOTUS: LTS0232145
• wikiData: Q105173171