(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Details

• Internal ID: ca51336e-3840-4db7-9fb6-992bc255ecf3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)C)C)C)C(=O)O)C(=C)C)C)CO)OC8C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)C(=O)O)C(=C)C)C)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)61-39-36(55)34(53)37(26(20-49)60-39)62-41-38(33(52)31(50)22(3)58-41)63-40-35(54)32(51)25(19-48)59-40/h22-41,48-55H,1,9-20H2,2-8H3,(H,56,57)/t22-,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1
• InChI Key: TUOUKFSYBLUHME-CERKRSFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₆
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.51333633 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 4.00

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	94.54%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.39%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.22%	96.09%
CHEMBL233	P35372	Mu opioid receptor	90.67%	97.93%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.22%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.43%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.20%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.96%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	85.95%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.56%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.98%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.25%	100.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.78%	91.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.18%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.26%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.11%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.47%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.48%	98.10%
CHEMBL5028	O14672	ADAM10	80.40%	97.50%

Plants that contains it

• Pavonia zeylanica

Cross-Links

• PubChem: 163046316
• LOTUS: LTS0098681
• wikiData: Q105264916