(2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 44a169f5-9415-4c9d-aa7e-bd901ba95474
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](C[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(=C)CC7)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
• InChI: InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)/t20-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,39-,40-,41-,44-,45+,46+,47-/m0/s1
• InChI Key: TZCDWUQFJLHHQX-CSHZLBTDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₉
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.46678006 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 1.00

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	99.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.15%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.82%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL233	P35372	Mu opioid receptor	91.68%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.50%	98.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.22%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.14%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.91%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.55%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.98%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.88%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.82%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.43%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.24%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.93%	91.19%
CHEMBL5028	O14672	ADAM10	81.76%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.25%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

• Amaranthus hypochondriacus

Cross-Links

• PubChem: 163094427
• LOTUS: LTS0084486
• wikiData: Q105267970