Rubiprasin A

Details

• Internal ID: 682a4a5e-eb0e-4353-8109-14de2ad73c1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-6a,7-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4(C3(C(CC5(C4CC(CC5)(C)C)C)O)C)O)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)O)C)C
• InChI: InChI=1S/C32H52O5/c1-19(33)37-25-11-12-29(7)20(27(25,4)5)10-13-30(8)21(29)16-23(34)32(36)22-17-26(2,3)14-15-28(22,6)18-24(35)31(30,32)9/h20-22,24-25,35-36H,10-18H2,1-9H3/t20-,21+,22+,24-,25-,28+,29-,30+,31-,32+/m0/s1
• InChI Key: KHSRLAHIQUDPFJ-VWPWYMCRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₅
• Molecular Weight: 516.80 g/mol
• Exact Mass: 516.38147475 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.70

Synonyms

• 125263-65-2
• [(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-6a,7-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
• AKOS032962742

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.71%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.47%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	85.11%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.79%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.59%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.02%	91.19%

Plants that contains it

• Rubia cordifolia
• Rubia yunnanensis

Cross-Links

• PubChem: 21594201
• LOTUS: LTS0130830
• wikiData: Q105141323