(2S,3R,4S,5S)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-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: 2842f87f-d8a7-41e4-a1b9-4fd28c62289f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-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(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(CO8)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(CC[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)C)O2)C(C)(C)O
• InChI: InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18+,19-,20-,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
• InChI Key: LTVCFOSNIVVOBK-JKWAORCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₉
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.37678330 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.90

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	98.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.37%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.82%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.82%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.91%	97.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.40%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.37%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.62%	92.88%
CHEMBL1871	P10275	Androgen Receptor	84.29%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.02%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.08%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.02%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.71%	97.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.42%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.13%	91.07%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 163186526
• LOTUS: LTS0240201
• wikiData: Q105157193