(1R,2R,3S,4aR,4bR,6bS,8S,10aS,11aS,11bR,13aR)-3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid

Details

• Internal ID: 0abc6b26-99f9-4112-9746-c13cdf941cd6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1R,2R,3S,4aR,4bR,6bS,8S,10aS,11aS,11bR,13aR)-3-hydroxy-1-(hydroxymethyl)-8-methoxycarbonyl-1,4a,8,11a,11b-pentamethyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthrene-10a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
• InChI: InChI=1S/C35H54O11/c1-30(29(43)44-6)11-12-35(28(41)42)16-34(5)18(19(35)13-30)7-8-23-31(2)14-20(37)26(46-27-25(40)24(39)21(38)15-45-27)32(3,17-36)22(31)9-10-33(23,34)4/h7,19-27,36-40H,8-17H2,1-6H3,(H,41,42)/t19-,20-,21+,22+,23+,24-,25+,26-,27-,30-,31-,32-,33+,34+,35-/m0/s1
• InChI Key: TWVFTZSQEDHSQB-XLQRJJHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₁
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.36661253 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 1.90

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.02%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.11%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.36%	97.36%
CHEMBL5028	O14672	ADAM10	86.17%	97.50%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.24%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.23%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.07%	94.33%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162846238
• LOTUS: LTS0080251
• wikiData: Q105266141