(2S,3R,4S,5R,6R)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 5e656453-ea84-4e94-9eab-6173de0fd2b9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)C7C(C(C(C(O7)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C33H52O7/c1-16-8-11-33(38-15-16)17(2)26-25(40-33)14-23-21-7-6-19-12-20(34)13-24(30-29(37)28(36)27(35)18(3)39-30)32(19,5)22(21)9-10-31(23,26)4/h6,16-18,20-30,34-37H,7-15H2,1-5H3/t16-,17-,18+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+/m0/s1
• InChI Key: COVOAFBIODKGNE-STJFWIPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₇
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.37130399 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.80

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	98.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.86%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.54%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.17%	94.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.30%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.59%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.95%	89.05%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.25%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	84.13%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL1871	P10275	Androgen Receptor	83.42%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	80.57%	95.00%

Plants that contains it

• Nolina microcarpa

Cross-Links

• PubChem: 101617479
• LOTUS: LTS0221163
• wikiData: Q104967322