(1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid

Details

• Internal ID: c3bae954-09a1-4e20-9288-0909b0be4003
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1S,2R,4aR,4bR,6aS,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid
• SMILES (Canonical): CC(C)C(C)C1(C(C2(CC=C3C(C2(CC1=O)C)CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(=O)O)C
• SMILES (Isomeric): C[C@H](C(C)C)[C@@]1([C@H]([C@@]2(CC=C3[C@@H]([C@]2(CC1=O)C)CC[C@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C(=O)O)C
• InChI: InChI=1S/C36H58O10/c1-17(2)18(3)36(9)24(39)15-35(8)20-10-11-23-32(4,5)29(46-31-27(42)26(41)25(40)22(16-37)45-31)21(38)14-33(23,6)19(20)12-13-34(35,7)28(36)30(43)44/h12,17-18,20-23,25-29,31,37-38,40-42H,10-11,13-16H2,1-9H3,(H,43,44)/t18-,20+,21-,22-,23-,25-,26+,27-,28+,29+,31+,33-,34+,35-,36+/m1/s1
• InChI Key: KTRZOFQWEWCGPB-GFIIXPGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₀
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.40299804 g/mol
• Topological Polar Surface Area (TPSA): 174.00 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	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.88%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.56%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	92.07%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.41%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.86%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.71%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.67%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.32%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.00%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	86.29%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.95%	95.83%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.41%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.29%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.74%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.75%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.70%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.55%	92.62%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.17%	93.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162928519
• LOTUS: LTS0136951
• wikiData: Q105145947