[(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12S,12aS,14aR,14bR)-8,11-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Details

• Internal ID: 51e76389-ce60-4398-b3e1-0c831d24c4a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12S,12aS,14aR,14bR)-8,11-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1(C)O)C)O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC[C@]1(C)O)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OS(=O)(=O)O)C
• InChI: InChI=1S/C36H62O11S/c1-19-26-20-9-10-23-32(4)13-12-25(46-30-29(47-48(42,43)44)28(40)27(39)21(18-37)45-30)31(2,3)22(32)11-14-34(23,6)35(20,7)17-24(38)33(26,5)15-16-36(19,8)41/h19-30,37-41H,9-18H2,1-8H3,(H,42,43,44)/t19-,20+,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,32-,33+,34+,35+,36-/m0/s1
• InChI Key: CLDZAMTYMBBEIK-KOMCGSHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₁S
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.40128396 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 5.00

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
CHEMBL204	P00734	Thrombin	98.23%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.26%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.53%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.27%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.72%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.11%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.04%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.04%	91.24%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.89%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.89%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.64%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	87.24%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.57%	95.83%
CHEMBL1871	P10275	Androgen Receptor	83.38%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.98%	94.33%
CHEMBL4302	P08183	P-glycoprotein 1	81.17%	92.98%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.15%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.87%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.85%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.40%	95.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.38%	99.18%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.00%	96.77%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 102446073
• LOTUS: LTS0067023
• wikiData: Q104963258