[(1S,3S,4R,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 3-hydroxy-2-methylidenebutanoate

Details

• Internal ID: bbc07d5d-b0b1-4691-9f27-d59874b0945e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,3S,4R,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 3-hydroxy-2-methylidenebutanoate
• SMILES (Canonical): CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)C(CC(C24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)C(C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)[C@H](C[C@@H]([C@]24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)C(C)O)OC(=O)C
• InChI: InChI=1S/C31H42O12/c1-16-10-24(42-20(5)34)30(14-39-28(37)17(2)18(3)32)27(29(16,7)9-8-22-11-26(36)38-13-22)23(41-19(4)33)12-25(43-21(6)35)31(30)15-40-31/h11,16,18,23-25,27,32H,2,8-10,12-15H2,1,3-7H3/t16-,18?,23+,24+,25+,27-,29+,30-,31-/m1/s1
• InChI Key: PIIQPVTUGULYTD-MDKPCQNQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₂
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.26762677 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 2.00

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	98.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	93.90%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.99%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	92.66%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.01%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.56%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.47%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.32%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.47%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.76%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	83.21%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.80%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.62%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.52%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.58%	98.59%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.58%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.02%	99.17%

Plants that contains it

• Ajuga decumbens

Cross-Links

• PubChem: 14781375
• LOTUS: LTS0101267
• wikiData: Q105209534