(4S,5R)-3,3,5-trimethyl-4-[(Z,2R,5S,13R)-5,9,10-trimethyl-8-oxo-2,13-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one

Details

• Internal ID: afd63488-4947-4673-a96c-d2cd5d7ee0d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (4S,5R)-3,3,5-trimethyl-4-[(Z,2R,5S,13R)-5,9,10-trimethyl-8-oxo-2,13-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one
• SMILES (Canonical): CC1CC(=O)CC(C1C(C)(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)CCC(=O)C(=C(C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)CC([C@H]1[C@@](C)(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC(=O)/C(=C(/C)\CC[C@@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)(C)C
• InChI: InChI=1S/C38H66O14/c1-19(9-10-21(3)49-35-32(47)30(45)28(43)26(17-39)51-35)23(5)25(42)12-14-38(8,34-20(2)15-24(41)16-37(34,6)7)13-11-22(4)50-36-33(48)31(46)29(44)27(18-40)52-36/h20-22,26-36,39-40,43-48H,9-18H2,1-8H3/b23-19-/t20-,21-,22-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35-,36-,38+/m1/s1
• InChI Key: KBXNEBNGESWLJM-HDLOQWMZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₆O₁₄
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.44525677 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.70

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	99.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.68%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.01%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.27%	96.77%
CHEMBL220	P22303	Acetylcholinesterase	88.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.15%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.70%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.44%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.41%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.34%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.32%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.16%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.75%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.58%	91.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.67%	83.57%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.62%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.50%	96.21%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.49%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.12%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	80.86%	92.50%

Plants that contains it

• Stenochlaena palustris

Cross-Links

• PubChem: 162978001
• LOTUS: LTS0220280
• wikiData: Q27137813