[6-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate

Details

• Internal ID: 802b350c-e489-4695-a20a-e56db88a4a7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC(OC(C1O)(C)C)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C
• SMILES (Isomeric): CC(=O)OC1CC(OC(C1O)(C)C)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C
• InChI: InChI=1S/C42H70O14/c1-20(43)53-25-17-42(9,56-38(4,5)34(25)50)21-10-14-41(8)29(21)22(44)16-27-39(6)13-12-28(37(2,3)26(39)11-15-40(27,41)7)54-36-33(31(48)24(46)19-52-36)55-35-32(49)30(47)23(45)18-51-35/h21-36,44-50H,10-19H2,1-9H3
• InChI Key: FNXYRVWTRCZIIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₄
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.47655690 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.40

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	97.57%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.23%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.40%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.26%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	89.19%	95.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.04%	97.28%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.91%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.77%	91.19%
CHEMBL4302	P08183	P-glycoprotein 1	86.24%	92.98%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.19%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.54%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL5028	O14672	ADAM10	84.23%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.94%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.80%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.13%	94.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 72960237
• LOTUS: LTS0073649
• wikiData: Q104998600