(2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8e840487-95eb-4403-aeae-ee7048d89b20
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5S,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)O)C)O)CO)C)OC5C(C(C(C(O5)CO)O)O)O)CO
• SMILES (Isomeric): C/C(=C/CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2([C@H](C[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)CO)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/CO
• InChI: InChI=1S/C36H62O10/c1-20(17-37)8-7-13-35(6,46-31-30(44)29(43)28(42)23(18-38)45-31)22-11-15-34(5)21(22)9-10-24-33(4)14-12-26(40)32(2,3)25(33)16-27(41)36(24,34)19-39/h8,21-31,37-44H,7,9-19H2,1-6H3/b20-8-/t21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36+/m1/s1
• InChI Key: HGYRBMZHJGVFPT-OGYWNDFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 3.70

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	96.99%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.05%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.56%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.81%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	85.19%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	83.99%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.75%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.48%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.47%	93.00%
CHEMBL233	P35372	Mu opioid receptor	82.49%	97.93%
CHEMBL259	P32245	Melanocortin receptor 4	80.91%	95.38%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.85%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.82%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.64%	98.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.55%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.38%	97.14%

Plants that contains it

• Actinostemma tenerum

Cross-Links

• PubChem: 162886966
• LOTUS: LTS0218068
• wikiData: Q105028080