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

Details

• Internal ID: a54fc03f-8dfd-41af-b98d-12ccbaf3e1d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,2R,3R,4S,6S,9S,10S,11S,13S,14S)-3-acetyloxy-14-[2-[(1R,2R,4S,6S,9S,10S,11S,13S,14R)-2,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-3,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,11,14-trihydroxy-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)C4(CCC5C6CC(C7C8(CCC(C(C8C(=O)C(C7(C6)C5=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@@]4(CC[C@@H]5[C@@H]6C[C@@H]([C@H]7[C@@]8(CC[C@@H](C([C@H]8C(=O)[C@@H]([C@]7(C6)C5=O)OC(=O)C)(C)C)OC(=O)C)C)O)O)O)C
• InChI: InChI=1S/C48H68O15/c1-21(49)60-30-12-14-44(9)34-28(53)17-25-19-46(34,40(63-24(4)52)32(55)36(44)42(30,5)6)38(56)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(62-23(3)51)39(57)47(35,20-26)41(48)58/h25-31,33-37,39-40,53-54,57,59H,11-20H2,1-10H3/t25-,26-,27-,28+,29+,30+,31+,33-,34+,35+,36-,37-,39+,40+,44+,45+,46+,47-,48+/m1/s1
• InChI Key: YZSPYENPMRFWBO-BJDLIGSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₈O₁₅
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.45582146 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 3.10

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	98.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.42%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.85%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.25%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	88.26%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.64%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.56%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	84.15%	98.59%
CHEMBL1871	P10275	Androgen Receptor	83.18%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.83%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.36%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.06%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.40%	94.33%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 101344183
• LOTUS: LTS0154709
• wikiData: Q105369446