[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-3-acetyloxy-14-[2-[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S)-3,6-diacetyloxy-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11-dihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Details

• Internal ID: bf67c3a8-4c2b-48f4-b90f-023d15c14f52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-3-acetyloxy-14-[2-[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S)-3,6-diacetyloxy-2,11,14-trihydroxy-5,5,9-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11-dihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3C(CC4CC3(C(C(C2C1(C)C)OC(=O)C)O)C(=O)C4CCC5(C6CC(C7C8(CCC(C(C8C(C(C7(C6)C5=O)O)OC(=O)C)(C)C)OC(=O)C)C)O)O)O)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)C(=O)[C@@H]4CC[C@@]5([C@@H]6C[C@@H]([C@H]7[C@@]8(CC[C@@H](C([C@H]8[C@H]([C@@H]([C@]7(C6)C5=O)O)OC(=O)C)(C)C)OC(=O)C)C)O)O)O)C
• InChI: InChI=1S/C48H70O15/c1-21(49)60-30-12-14-44(9)34-28(53)17-25-19-46(34,39(56)32(62-23(3)51)36(44)42(30,5)6)38(55)27(25)11-16-48(59)26-18-29(54)35-45(10)15-13-31(61-22(2)50)43(7,8)37(45)33(63-24(4)52)40(57)47(35,20-26)41(48)58/h25-37,39-40,53-54,56-57,59H,11-20H2,1-10H3/t25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,39+,40+,44+,45+,46+,47-,48+/m1/s1
• InChI Key: RGTKMYVPOYFIJB-BHHRJHQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₀O₁₅
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.47147152 g/mol
• Topological Polar Surface Area (TPSA): 241.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.90%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.42%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	89.10%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	88.98%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	88.68%	98.59%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.11%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.85%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.44%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.77%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	82.15%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL1871	P10275	Androgen Receptor	81.48%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	81.12%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.70%	93.00%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 101344182
• LOTUS: LTS0072553
• wikiData: Q105236057