(2S,3S,4R,5S,6S)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: be9259c3-2029-424b-9220-4c687ecbb7e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,39+,40+,41+,42-/m0/s1
• InChI Key: YURJSTAIMNSZAE-ZTKSRHMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₄
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49220697 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.70

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	98.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.27%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.64%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.26%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.70%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.72%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.43%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	85.39%	95.38%
CHEMBL1977	P11473	Vitamin D receptor	83.31%	99.43%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.14%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.41%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.59%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.24%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.93%	96.90%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.57%	92.86%

Plants that contains it

• Panax japonicus
• Panax notoginseng
• Panax vietnamensis

Cross-Links

• PubChem: 162967224
• LOTUS: LTS0107473
• wikiData: Q105364458