[(2R,3S,4S,5R)-6-[2-[(1aR,2R,4aR,7R,8aR)-7-acetyloxy-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxiren-2-yl]propan-2-yloxy]-4-acetyloxy-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: ceb88e0c-98f4-4bce-b544-4d2b52da8d9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2R,3S,4S,5R)-6-[2-[(1aR,2R,4aR,7R,8aR)-7-acetyloxy-2-hydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxiren-2-yl]propan-2-yloxy]-4-acetyloxy-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C(=CC)C)OC(C)(C)C2(CCC3(CCC(C(=C)C34C2O4)OC(=O)C)C)O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@H](OC([C@@H]([C@H]1OC(=O)C)OC(=O)/C(=C\C)/C)OC(C)(C)[C@]2(CC[C@]3(CC[C@H](C(=C)[C@@]34[C@@H]2O4)OC(=O)C)C)O)C
• InChI: InChI=1S/C35H50O12/c1-12-18(3)28(38)44-25-21(6)41-30(27(26(25)43-23(8)37)45-29(39)19(4)13-2)46-32(9,10)34(40)17-16-33(11)15-14-24(42-22(7)36)20(5)35(33)31(34)47-35/h12-13,21,24-27,30-31,40H,5,14-17H2,1-4,6-11H3/b18-12-,19-13-/t21-,24-,25+,26+,27-,30?,31-,33-,34-,35-/m1/s1
• InChI Key: IUDVKUNVWZIINQ-COYPLYOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₁₂
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.33022703 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 3.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.06%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.50%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.42%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	88.34%	95.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.28%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.12%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.99%	93.04%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.15%	82.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.09%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.71%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.96%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.82%	98.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.39%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.33%	86.33%
CHEMBL5028	O14672	ADAM10	82.25%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%

Plants that contains it

• Calendula arvensis

Cross-Links

• PubChem: 162934470
• LOTUS: LTS0009431
• wikiData: Q105120499