(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8db4417f-a048-43b3-95f5-80799f6cadbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aS,9R,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)C)CO)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)C)C)CO)O
• InChI: InChI=1S/C36H60O10/c1-17(2)19-12-21(40)29-35(7)9-8-18-25(34(35,6)10-11-36(19,29)16-38)20(39)13-24-32(3,4)30(22(41)14-33(18,24)5)46-31-28(44)27(43)26(42)23(15-37)45-31/h8,17,19-31,37-44H,9-16H2,1-7H3/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,33+,34-,35+,36+/m0/s1
• InChI Key: XUXNHHRCNAWIND-WSFQSYBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₁₀
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.41864811 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.30

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	98.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.47%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.84%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.45%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.38%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.53%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.19%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.73%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	82.47%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.11%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.27%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.73%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.11%	95.89%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 162965428
• LOTUS: LTS0155071
• wikiData: Q105342695