(2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

Details

• Internal ID: f7316591-96e2-4e6d-b56c-2e7cf594e738
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,6S)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(3R,4'R,5'R,5aR,6'S,7R,9S,9aS)-5'-[(2R,4R,5R,6S)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5R,6S)-5-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
• SMILES (Canonical): CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC
• SMILES (Isomeric): C[C@H]1C=C(C(=O)[C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@@H]4CC=C3C2)CC[C@]5([C@@H](C)O[C@@H]6C[C@@H]7[C@H]([C@@H](O6)C)OO[C@]8(C[C@H]([C@@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@@H]([C@@H](O9)C)O[C@H]1C[C@H]([C@H]([C@H](O1)C)O[C@@H]1C[C@H]([C@@H]([C@@H](O1)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC
• InChI: InChI=1S/C70H112O26/c1-33-25-46(75-11)57(72)65(82-33)89-42-19-22-67(9)41(26-42)17-18-43-44(67)20-23-68(10)45(43)21-24-70(68,74)40(8)88-52-30-50-63(38(6)86-52)95-96-69(32-81-50)31-51(79-15)62(39(7)94-69)92-55-28-48(77-13)60(36(4)84-55)90-53-27-47(76-12)59(35(3)83-53)91-54-29-49(78-14)61(37(5)85-54)93-66-58(73)64(80-16)56(71)34(2)87-66/h17,25,33-40,42-45,47-56,58-66,71,73-74H,18-24,26-32H2,1-16H3/t33-,34-,35+,36-,37-,38-,39-,40+,42-,43+,44-,45-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-,58-,59-,60+,61+,62+,63-,64+,65+,66+,67-,68+,69+,70+/m0/s1
• InChI Key: FKEFEVSJQJDJAJ-QEXOYQNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₂O₂₆
• Molecular Weight: 1369.60 g/mol
• Exact Mass: 1368.74418367 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 5.10

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	99.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.49%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.12%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.12%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	97.02%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.11%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.64%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.60%	95.89%
CHEMBL204	P00734	Thrombin	93.47%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.81%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.75%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.71%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.44%	96.77%
CHEMBL1914	P06276	Butyrylcholinesterase	92.38%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.51%	97.33%
CHEMBL1871	P10275	Androgen Receptor	89.69%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.33%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.29%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.63%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.94%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.80%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.00%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.73%	95.71%
CHEMBL4072	P07858	Cathepsin B	85.28%	93.67%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.89%	98.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.57%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.08%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.72%	92.62%
CHEMBL4302	P08183	P-glycoprotein 1	83.72%	92.98%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.52%	96.90%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.16%	97.28%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.15%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.18%	92.78%

Plants that contains it

• Periploca forrestii

Cross-Links

• PubChem: 154497184
• LOTUS: LTS0060439
• wikiData: Q104996543