(E)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: f9b040d5-c36a-45ab-b659-5bf1ebe5691e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes
• IUPAC Name: (E)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC1C(CC2(C(C1(C)CCC(=CC(=O)O)C)C=C(C(=O)C2=C)O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)C=C(C(=O)C2=C)O)C)OC(=O)C
• InChI: InChI=1S/C22H30O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h9-10,13,17-18,24H,3,7-8,11H2,1-2,4-6H3,(H,25,26)/b12-9+/t13-,17+,18-,21+,22-/m1/s1
• InChI Key: YEUFKPMMZGYLFU-DYXAFGPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.40

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	98.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.31%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.85%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.72%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	83.22%	90.17%

Plants that contains it

• Oedera genistifolia

Cross-Links

• PubChem: 162923066
• LOTUS: LTS0104678
• wikiData: Q105347406