2-[2-Hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

Details

• Internal ID: 4b20597a-fa32-4100-bf6a-2a077ce1c164
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C
• InChI: InChI=1S/C37H58O10/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/h18,20-30,39-42H,9-17H2,1-8H3
• InChI Key: NNFJPOSVDKIWPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₀
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.40299804 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.30

Synonyms

• 27994-12-3

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	99.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.54%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.17%	89.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.20%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	91.65%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.53%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.28%	96.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.63%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.57%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.09%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.77%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.16%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.15%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.90%	82.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.68%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.56%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.14%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	84.81%	95.92%
CHEMBL1902	P62942	FK506-binding protein 1A	84.51%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.35%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.86%	98.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	82.55%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.11%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.97%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.83%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.22%	95.71%
CHEMBL3837	P07711	Cathepsin L	80.29%	96.61%

Plants that contains it

• Actaea asiatica
• Actaea cimicifuga
• Actaea dahurica
• Actaea pachypoda
• Actaea racemosa
• Actaea simplex
• Actaea yunnanensis

Cross-Links

• PubChem: 72799835
• LOTUS: LTS0091370
• wikiData: Q105182110