(1R,3aS,5S,5aR,5bS,7aS,9R,11aR,11bR,13aR,13bR)-5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

Details

• Internal ID: 815fdca4-6959-4503-8d25-5b8c6cb4a05e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1R,3aS,5S,5aR,5bS,7aS,9R,11aR,11bR,13aR,13bR)-5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC1CC2(CCC(C2C3C1C4(CCC5C(C(CCC5(C4CC3)C)OC6C(C(C(C(O6)CO)O)O)O)(C)C)C)C(=C)C)C(=O)O
• SMILES (Isomeric): C[C@H]1C[C@]2(CC[C@H]([C@H]2[C@H]3[C@@H]1[C@@]4(CC[C@H]5[C@@]([C@@H]4CC3)(CC[C@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C(=C)C)C(=O)O
• InChI: InChI=1S/C36H58O8/c1-18(2)20-10-15-36(32(41)42)16-19(3)26-21(27(20)36)8-9-24-34(6)14-12-25(33(4,5)23(34)11-13-35(24,26)7)44-31-30(40)29(39)28(38)22(17-37)43-31/h19-31,37-40H,1,8-17H2,2-7H3,(H,41,42)/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,34-,35+,36-/m0/s1
• InChI Key: JYXYOLLEHMLZDH-RPDVKDJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₈
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.41316880 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 6.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.42%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.12%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.89%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	87.31%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	87.23%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	84.69%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.63%	82.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.19%	95.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.87%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.80%	96.21%
CHEMBL5028	O14672	ADAM10	81.79%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.83%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.77%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.67%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.49%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.25%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.07%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163027430
• LOTUS: LTS0135410
• wikiData: Q105137272