(3R,6S,8S,12R,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one

Details

• Internal ID: 560bf9f1-2dad-4698-be91-69d976b632e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,6S,8S,12R,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadeca-1(18),10-dien-14-one
• SMILES (Canonical): CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC=C4C3=CCC5C(C(CCC5(C4)O)OC6C(C(C(CO6)O)O)O)(C)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@](C4)(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C
• InChI: InChI=1S/C35H52O9/c1-18(14-21(36)29-32(4,5)44-29)26-22(37)16-34(7)20-8-9-24-31(2,3)25(43-30-28(40)27(39)23(38)17-42-30)11-13-35(24,41)15-19(20)10-12-33(26,34)6/h8,10,18,23-30,38-41H,9,11-17H2,1-7H3/t18-,23-,24+,25+,26+,27+,28-,29+,30+,33-,34+,35-/m1/s1
• InChI Key: XFPBNXYKZXOJNP-PRZBVJLESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₉
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36113323 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.24%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.66%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.42%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.02%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	87.14%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.04%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.97%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.71%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.00%	97.28%

Plants that contains it

• Actaea cimicifuga
• Rhinacanthus nasutus

Cross-Links

• PubChem: 118714765
• LOTUS: LTS0075916
• wikiData: Q104970519