6-[[8-Acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: a3041451-17cf-4193-91f1-a0b4be285014
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 6-[[8-acetyloxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2OC(=O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2OC(=O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• InChI: InChI=1S/C53H80O19/c1-12-25(3)44(64)71-41-42(72-45(65)26(4)13-2)53(24-55)30(19-48(41,6)7)29-14-15-32-50(9)17-16-28(18-33(50)49(8,23-54)22-52(32,11)51(29,10)20-34(53)67-27(5)56)68-47-38(61)39(37(60)40(70-47)43(62)63)69-46-36(59)35(58)31(57)21-66-46/h12-14,28,30-42,46-47,54-55,57-61H,15-24H2,1-11H3,(H,62,63)
• InChI Key: WWTKUHRYILFDAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₀O₁₉
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.52938032 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.56%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.36%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.04%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.81%	94.33%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.09%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.87%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.31%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.01%	97.28%
CHEMBL5028	O14672	ADAM10	83.95%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.31%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.86%	93.00%
CHEMBL4208	P20618	Proteasome component C5	81.77%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.64%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.69%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.23%	95.50%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 163047099
• LOTUS: LTS0256002
• wikiData: Q105314308