[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2S,3S)-2-hydroxy-3-methylpentanoate

Details

• Internal ID: 0da02846-05b3-4686-8f68-a5fda56cf169
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
• SMILES (Canonical): CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C(CC5(C6C4C(O5)(COC6=O)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](CC2=O)C3=COC=C3)C)O)[C@]4([C@H](C[C@@]5([C@@H]6[C@H]4[C@](O5)(COC6=O)C)O)OC(=O)C)C)OC=O)O
• InChI: InChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3/t16-,20-,22-,23+,24+,25-,26+,27-,28-,31+,32+,33+,34+,35+/m0/s1
• InChI Key: SYTTZGLQOMBQTM-UJZYWPLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₄
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.27310607 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 1.50

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
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.58%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	93.88%	92.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.23%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.72%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.26%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.45%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	88.34%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.93%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.76%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.04%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.51%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.81%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.08%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.02%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.89%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.20%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.00%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.65%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.16%	97.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.24%	80.00%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 50994859
• LOTUS: LTS0083626
• wikiData: Q105263789