Hoodigoside E

Details

• Internal ID: 63b3a9cc-a5c1-4a80-9aff-163f4af6c2bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)O)OC)OC)C)[C@@]8([C@]1([C@H](CC8)C(=O)C)C)O
• InChI: InChI=1S/C53H84O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,26-28,30-47,49-50,54,56-59,61H,14-23H2,1-11H3/b24-12+/t26-,27-,28-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,49+,50+,51+,52+,53+/m1/s1
• InChI Key: AACVPYUISGWNOU-NSVMOENNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₀
• Molecular Weight: 1041.20 g/mol
• Exact Mass: 1040.55559506 g/mol
• Topological Polar Surface Area (TPSA): 266.00 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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.89%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.95%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	90.93%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.49%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.42%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.96%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.16%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.55%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.85%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.40%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	80.61%	92.50%

Plants that contains it

• Hoodia gordonii
• Polyspora chrysandra

Cross-Links

• PubChem: 16733367
• LOTUS: LTS0181215
• wikiData: Q104907830