[(1R,2R,3aS,4R,5S,5aS,8aR,9S,9aR)-2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 84807390-f8ef-4b32-9553-0407b6c0696d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: [(1R,2R,3aS,4R,5S,5aS,8aR,9S,9aR)-2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C(C(C3C1(C(=O)C=C3)C)C)O)OC(C24CCC(=CC4)CCC=C(C)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)O[C@H]([C@@]24CCC(=CC4)CCC=C(C)C)O
• InChI: InChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3/b18-7-/t19-,21-,23-,24+,25-,26-,28+,29-,30-/m0/s1
• InChI Key: POIFFJRCDYNIQD-VLALRVFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₆
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.29813906 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.70

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	98.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.96%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.00%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.18%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.58%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.22%	93.00%

Plants that contains it

• Tetraneuris ivesiana

Cross-Links

• PubChem: 163193261
• LOTUS: LTS0078363
• wikiData: Q105212426