[(1R,3S,3aR,4R,5R,6R,7aS)-6-[(1S,2R,3R,4S,6S)-4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-propanoyloxy-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

Details

• Internal ID: 44024a2f-0997-4baf-89dd-54f8b763d55b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1R,3S,3aR,4R,5R,6R,7aS)-6-[(1S,2R,3R,4S,6S)-4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-propanoyloxy-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
• SMILES (Canonical): CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2OC(=O)CC)C3=COC=C3)C)O)C4(C(CC5(OCC(C4CC(=O)OC)(O5)C)O)OC(=O)C)C)OC=O)O
• SMILES (Isomeric): CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](C[C@H]2OC(=O)CC)C3=COC=C3)C)O)[C@]4([C@H](C[C@@]5(OC[C@]([C@@H]4CC(=O)OC)(O5)C)O)OC(=O)C)C)OC=O)O
• InChI: InChI=1S/C39H54O16/c1-10-20(3)31(44)34(45)54-33-32(50-19-40)30(21(4)39(47)26(53-28(42)11-2)14-24(37(33,39)8)23-12-13-49-17-23)36(7)25(15-29(43)48-9)35(6)18-51-38(46,55-35)16-27(36)52-22(5)41/h12-13,17,19-20,24-27,30-33,44,46-47H,4,10-11,14-16,18H2,1-3,5-9H3/t20-,24+,25+,26-,27+,30-,31-,32-,33+,35-,36-,37-,38+,39-/m1/s1
• InChI Key: GEBAXGCJJKYCJQ-DYUNWAFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄O₁₆
• Molecular Weight: 778.80 g/mol
• Exact Mass: 778.34118563 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.34%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.52%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.13%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.34%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.16%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.89%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.54%	89.50%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.28%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.59%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL4208	P20618	Proteasome component C5	84.07%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.96%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.28%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.96%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.56%	95.89%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.26%	98.57%
CHEMBL5028	O14672	ADAM10	82.09%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.84%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.49%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.41%	80.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.22%	94.00%

Plants that contains it

• Isodon ternifolius
• Isodon xerophilus
• Trichilia rubra

Cross-Links

• PubChem: 163190175
• LOTUS: LTS0057047
• wikiData: Q105250350