(1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

Details

• Internal ID: 709716af-4a19-4ed4-923e-a88b12a14a6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
• SMILES (Canonical): CCC(C)C(=O)C12C(=O)C(=C3C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)O)CC=C(C)C
• SMILES (Isomeric): CCC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C[C@H](O3)C(C)(C)O)CC=C(C)C
• InChI: InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25?,26-,28-,34+,35-,36-/m0/s1
• InChI Key: FBBDPYYKVMTRAB-IKJVFAJVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₅
• Molecular Weight: 566.80 g/mol
• Exact Mass: 566.39712482 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 8.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.75%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.28%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	93.21%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	91.85%	95.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.08%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.17%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.88%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.28%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.65%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.61%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.93%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.65%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.60%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.54%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.99%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.69%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.50%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	80.42%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Hypericum henryi
• Hypericum perforatum

Cross-Links

• PubChem: 16094885
• LOTUS: LTS0220679
• wikiData: Q104992533