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

Details

• Internal ID: 66da8e4f-74a7-4256-8db8-6fbb9c2efb3f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 2-[(1S,2S,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
• 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)OC(=O)C
• 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)OC(=O)C
• InChI: InChI=1S/C37H56O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-42H,9,11-17H2,1-8H3/t18-,20-,21-,22-,24+,25+,26-,27-,28+,29+,30+,33-,34-,35-,36+,37+/m1/s1
• InChI Key: OZEXWSOYHYUSFA-BHYVIWJCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₁₀
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.38734798 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.50

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	98.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.75%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.56%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.98%	96.77%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.09%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.12%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.49%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.02%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	86.46%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.46%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.31%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.93%	92.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.89%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.12%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.78%	91.24%
CHEMBL5028	O14672	ADAM10	81.58%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.14%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.09%	99.23%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 163080943
• LOTUS: LTS0065093
• wikiData: Q105203732