(1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

Details

• Internal ID: f31f26fb-1689-4a1b-9ea0-37508bf2ffd5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aS,13bS)-5a,5b,8,13b-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1(C3CCC4C5CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@@]1([C@H]3CC[C@@H]4[C@H]5CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C36H56O13S/c1-18(2)20-12-14-36(31(43)48-29-28(40)27(39)26(38)23(17-37)47-29)16-15-33(4)24(35(20,36)6)9-8-21-19-7-10-25(49-50(44,45)46)34(5,30(41)42)22(19)11-13-32(21,33)3/h19-29,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,44,45,46)/t19-,20+,21-,22-,23-,24+,25+,26-,27+,28-,29+,32-,33-,34+,35+,36-/m1/s1
• InChI Key: SVHXPGBVKSURAG-LDXUOEEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₃S
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.34416301 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 4.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.97%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.84%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.54%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.43%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.94%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	88.25%	98.10%
CHEMBL4040	P28482	MAP kinase ERK2	87.98%	83.82%
CHEMBL233	P35372	Mu opioid receptor	87.89%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.81%	89.44%
CHEMBL5255	O00206	Toll-like receptor 4	87.79%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.43%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.07%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.60%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.06%	82.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.74%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.81%	97.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.51%	95.83%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.36%	92.32%
CHEMBL3524	P56524	Histone deacetylase 4	83.30%	92.97%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.30%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.99%	89.05%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.98%	96.77%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.73%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.63%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.07%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%

Plants that contains it

• Gypsophila repens

Cross-Links

• PubChem: 163067588
• LOTUS: LTS0227472
• wikiData: Q105262041