(2S,3R,4S,5S)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 9079baa0-e1b9-4c19-837e-ac5d6d7038a9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)O)C)O2)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O
• InChI: InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17+,18-,19+,21-,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
• InChI Key: BMKNOSRJCLLJRG-TZXMBXJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.47%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.88%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.78%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.69%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.57%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.71%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.46%	92.94%
CHEMBL1871	P10275	Androgen Receptor	86.15%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.23%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.68%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.43%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.40%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.19%	94.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.99%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.51%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.34%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.32%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.27%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.74%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.41%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.35%	94.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.12%	92.88%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.10%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	80.61%	95.38%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.46%	88.84%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 162842895
• LOTUS: LTS0111137
• wikiData: Q104938427