6-[[8-Acetyloxy-8a-(hydroxymethyl)-5,5,6a,6b,11,11,14b-heptamethyl-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: 402b6af4-e963-4d7a-be8a-38412467e19a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 6-[[8-acetyloxy-8a-(hydroxymethyl)-5,5,6a,6b,11,11,14b-heptamethyl-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)C)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)C)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/C53H80O18/c1-13-25(3)44(63)70-41-42(71-45(64)26(4)14-2)53(24-54)30(20-48(41,6)7)29-15-16-32-50(10)18-17-28(19-33(50)49(8,9)23-52(32,12)51(29,11)21-34(53)66-27(5)55)67-47-38(60)39(37(59)40(69-47)43(61)62)68-46-36(58)35(57)31(56)22-65-46/h13-15,28,30-42,46-47,54,56-60H,16-24H2,1-12H3,(H,61,62)
• InChI Key: JPSWEZAFQWCZAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₀O₁₈
• Molecular Weight: 1005.20 g/mol
• Exact Mass: 1004.53446570 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 5.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.56%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.09%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.24%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.35%	95.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.04%	95.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.61%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.33%	97.25%
CHEMBL5028	O14672	ADAM10	83.95%	97.50%
CHEMBL4208	P20618	Proteasome component C5	83.13%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.52%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.00%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.88%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 162960609
• LOTUS: LTS0196752
• wikiData: Q105133147