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

Details

• Internal ID: 9bacd8ca-7068-4ff3-98ed-044c73d339d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2R,3S,4S,5R)-6-[2-[(1aR,2R,4aR,7R,8aR)-2,7-dihydroxy-4a-methyl-8-methylidene-1a,3,4,5,6,7-hexahydronaphtho[1,8a-b]oxiren-2-yl]propan-2-yloxy]-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylpropanoyloxy)oxan-3-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C(=CC)C)OC(C)(C)C2(CCC3(CCC(C(=C)C34C2O4)O)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(C)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)O)C)O)C
• InChI: InChI=1S/C35H52O11/c1-12-19(5)28(38)42-24-22(8)41-30(26(44-29(39)20(6)13-2)25(24)43-27(37)18(3)4)45-32(9,10)34(40)17-16-33(11)15-14-23(36)21(7)35(33)31(34)46-35/h12-13,18,22-26,30-31,36,40H,7,14-17H2,1-6,8-11H3/b19-12-,20-13-/t22-,23-,24+,25+,26-,30?,31-,33-,34-,35-/m1/s1
• InChI Key: WMACAWYSWIYFLP-KFWXLWKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₁
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.35096247 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 4.00

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	98.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	94.69%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	92.91%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.73%	97.25%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.39%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.31%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.60%	95.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.90%	91.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.37%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.28%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.11%	96.47%
CHEMBL5028	O14672	ADAM10	86.35%	97.50%
CHEMBL4015	P41597	C-C chemokine receptor type 2	86.21%	98.57%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.72%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.65%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.62%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.26%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.37%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.43%	97.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.76%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.39%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.34%	97.09%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.08%	92.78%

Plants that contains it

• Calendula arvensis

Cross-Links

• PubChem: 162837867
• LOTUS: LTS0121526
• wikiData: Q105308398