6-Hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	3b198728-054e-42cf-975b-7273f2f0dee0
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name	6-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
SMILES (Canonical)	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
SMILES (Isomeric)	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
InChI	InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3
InChI Key	XKWWUEUBVBEWMG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₁H₆₂O₁₃
Molecular Weight	762.90 g/mol
Exact Mass	762.41904203 g/mol
Topological Polar Surface Area (TPSA)	154.00 Å²
XlogP	3.50

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.37%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.15%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.29%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.48%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.62%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.66%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.02%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.75%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.03%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.93%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.06%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Vincetoxicum sublanceolatum