(2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: 846b5055-ece8-47a4-a130-c375c5e64c31
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-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)OC3CC4=CCC5C(C4(CC3O)C)CCC(C5=O)C6=C(OC=C6)C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@@H](C5=O)C6=C(OC=C6)C)C)O)O
• InChI: InChI=1S/C33H48O10/c1-16-20(10-11-39-16)21-8-9-23-22(31(21)37)7-6-19-12-26(25(35)15-33(19,23)4)42-29-14-27(38-5)32(18(3)41-29)43-28-13-24(34)30(36)17(2)40-28/h6,10-11,17-18,21-30,32,34-36H,7-9,12-15H2,1-5H3/t17-,18-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,32-,33+/m1/s1
• InChI Key: WYKVAXAIOADQLO-CJKNZDKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈O₁₀
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.32474772 g/mol
• Topological Polar Surface Area (TPSA): 137.00 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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.83%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.07%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.15%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.93%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.82%	95.93%
CHEMBL4208	P20618	Proteasome component C5	84.20%	90.00%
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%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.56%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.59%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.55%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.36%	96.95%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 16093698
• LOTUS: LTS0032463
• wikiData: Q105322363