Cimiracemoside P

Details

• Internal ID: d781e66d-3503-493d-a13e-013d18c5f58e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1R,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-2-oxo-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
• SMILES (Canonical): CC1CC2(C3C(O3)(C(=O)O2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@]2([C@@H]3[C@@](O3)(C(=O)O2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
• InChI: InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-29,39-41H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-,34-,35-,36+,37-/m1/s1
• InChI Key: KRKLOCQWMFXIPR-VHTKLTLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₁₁
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.36661253 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 3.90

Synonyms

• Cimiracemoside P, (-)-
• UNII-DF3972404L
• DF3972404L
• 473554-80-2
• 9,19-Cyclolanostan-26-oic acid, 12-(acetyloxy)-16,23:24,25-diepoxy-23-hydroxy-3-(beta-D-xylopyranosyloxy)-, delta-lactone, (3beta,12beta,16beta,23R,24S,25R)-
• Q27276360
• 9,19-CYCLOLANOSTAN-26-OIC ACID, 12-(ACETYLOXY)-16,23:24,25-DIEPOXY-23-HYDROXY-3-(.BETA.-D-XYLOPYRANOSYLOXY)-, .DELTA.-LACTONE, (3.BETA.,12.BETA.,16.BETA.,23R,24S,25R)-

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.99%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.81%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.69%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.27%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.63%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.38%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.06%	95.71%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.53%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.52%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.29%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.99%	92.50%
CHEMBL204	P00734	Thrombin	80.40%	96.01%

Plants that contains it

• Actaea racemosa
• Actaea yunnanensis

Cross-Links

• PubChem: 91827183
• LOTUS: LTS0081080
• wikiData: Q27276360