[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate

Details

• Internal ID: e314992e-027c-4bbc-bad1-5db86fe31815
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC1=CC(=O)C2=C(C(C(C3C(C12O)OC(=O)C3=C)O)OC(=O)C=C(C)C)C
• SMILES (Isomeric): CC1=CC(=O)C2=C([C@H]([C@@H]([C@@H]3[C@@H]([C@@]12O)OC(=O)C3=C)O)OC(=O)C=C(C)C)C
• InChI: InChI=1S/C20H22O7/c1-8(2)6-13(22)26-17-11(5)15-12(21)7-9(3)20(15,25)18-14(16(17)23)10(4)19(24)27-18/h6-7,14,16-18,23,25H,4H2,1-3,5H3/t14-,16-,17-,18+,20-/m1/s1
• InChI Key: AGGJZXSACXUOJX-ILCCUAOLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.40

Synonyms

• [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
• DTXSID30921890
• A806716
• [(3aR,4R,5R,9aR,9bS)-6,9-dimethyl-3-methylidene-4,9a-bis(oxidanyl)-2,7-bis(oxidanylidene)-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
• 2-Butenoic acid, 3-methyl-, 2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-5-yl ester, (3aR-(3aalpha,4alpha,5beta,9aalpha,9bbeta))-
• 3-methyl-2-butenoic acid [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] ester
• 4,9a-Dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-5-yl 3-methylbut-2-enoate

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	96.44%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.98%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.42%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.87%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	84.06%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.32%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.07%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.60%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.46%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.16%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.76%	97.14%

Plants that contains it

• Montanoa tomentosa

Cross-Links

• PubChem: 163988
• LOTUS: LTS0124543
• wikiData: Q103816766