(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-[[3-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-4a-carboxy-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-6a-yl]methoxycarbonyl]-6,7-dihydroxynaphthalene-2-carbonyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: af61dfe9-a58c-4981-b13b-6cfb55e16e6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-[[3-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-4a-carboxy-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-6a-yl]methoxycarbonyl]-6,7-dihydroxynaphthalene-2-carbonyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C72H100O12/c1-61(2)25-27-69(59(79)80)29-31-71(45(47(69)37-61)13-15-53-65(9)21-19-55(75)63(5,6)51(65)17-23-67(53,71)11)39-83-57(77)43-33-41-35-49(73)50(74)36-42(41)34-44(43)58(78)84-40-72-32-30-70(60(81)82)28-26-62(3,4)38-48(70)46(72)14-16-54-66(10)22-20-56(76)64(7,8)52(66)18-24-68(54,72)12/h13-14,33-36,47-48,51-56,73-76H,15-32,37-40H2,1-12H3,(H,79,80)(H,81,82)/t47-,48-,51-,52-,53+,54+,55-,56-,65-,66-,67+,68+,69-,70-,71-,72-/m0/s1
• InChI Key: OCXQMDVIPUCHSD-HKUOCQHPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₀₀O₁₂
• Molecular Weight: 1157.60 g/mol
• Exact Mass: 1156.72147862 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 15.20

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.33%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.95%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.85%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.22%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.92%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	84.55%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	82.01%	95.00%
CHEMBL5028	O14672	ADAM10	81.50%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.09%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.02%	93.03%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 15275977
• LOTUS: LTS0083032
• wikiData: Q105189643