(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aS,9S,11aS,13aR,13bR)-1,6-dihydroxy-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: 87d1a59f-3c1b-4a2c-951a-05ccbc908dd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aS,9S,11aS,13aR,13bR)-1,6-dihydroxy-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(CCC(C5(C)C)OC6C(C(C(C(O6)CO)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(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)CO)O
• InChI: InChI=1S/C36H60O9/c1-18(2)20-14-22(40)30-35(7)11-8-19-26(34(35,6)12-13-36(20,30)17-38)21(39)15-24-32(3,4)25(9-10-33(19,24)5)45-31-29(43)28(42)27(41)23(16-37)44-31/h8,18,20-31,37-43H,9-17H2,1-7H3/t20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+,36+/m0/s1
• InChI Key: ZFYXYRJUFCLSEA-NTILITRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₉
• Molecular Weight: 636.90 g/mol
• Exact Mass: 636.42373349 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.30

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	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.94%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.91%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.55%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.00%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.07%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.11%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.64%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.14%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.11%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.41%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.95%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 163033186
• LOTUS: LTS0082587
• wikiData: Q105374937