[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: 14c22bac-0101-4ef3-90b1-aa8fd514b5b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
• SMILES (Canonical): CC1C(O1)(C)C(=O)OC2CC(C3(C4CCC(OC4(C(=O)CC3C2(C)C)C)(C)C=C)C)OC(=O)C=C(C)C
• SMILES (Isomeric): C[C@@H]1[C@@](O1)(C)C(=O)O[C@H]2C[C@H]([C@]3([C@@H]4CC[C@@](O[C@]4(C(=O)C[C@@H]3C2(C)C)C)(C)C=C)C)OC(=O)C=C(C)C
• InChI: InChI=1S/C30H44O7/c1-11-27(7)13-12-19-28(8)20(15-21(31)30(19,10)37-27)26(5,6)22(35-25(33)29(9)18(4)36-29)16-23(28)34-24(32)14-17(2)3/h11,14,18-20,22-23H,1,12-13,15-16H2,2-10H3/t18-,19+,20-,22+,23-,27-,28+,29+,30-/m1/s1
• InChI Key: BKRVAWZAKUQOFQ-CUELGDHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 5.40

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
CHEMBL4040	P28482	MAP kinase ERK2	97.97%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	93.52%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.37%	92.94%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.88%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	90.74%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.03%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.27%	85.30%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.70%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.26%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.65%	97.53%
CHEMBL1937	Q92769	Histone deacetylase 2	86.35%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.37%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.68%	93.04%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.44%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.61%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.15%	92.62%

Plants that contains it

• Helichrysum ambiguum

Cross-Links

• PubChem: 162897796
• LOTUS: LTS0049673
• wikiData: Q104937756