Curassavioside H5

Details

• Internal ID: fb196d31-4155-4152-9657-dc7664c2ab19
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7(C6CC(C8(C7(CCC8(C(=O)C)O)O)C)OC(=O)C=CC9=CC=CC=C9)O)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@H](C5)CC[C@@]7([C@@H]6C[C@H]([C@]8([C@@]7(CC[C@]8(C(=O)C)O)O)C)OC(=O)/C=C/C9=CC=CC=C9)O)C)C)C)C)OC)O
• InChI: InChI=1S/C57H86O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-17,30-33,36-43,45-52,59,61-64H,18-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,36+,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1
• InChI Key: NWIQAVQUXHUXEE-MXWVNINQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₆O₁₉
• Molecular Weight: 1075.30 g/mol
• Exact Mass: 1074.57633051 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 3.90

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	98.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.32%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.09%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.25%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL5028	O14672	ADAM10	89.95%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.94%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.70%	94.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.87%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.86%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.16%	89.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.97%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.01%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.88%	99.23%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.40%	89.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.05%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.84%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.52%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Anemone narcissiflora
• Asclepias curassavica
• Hyperbaena columbica
• Viburnum lantanoides

Cross-Links

• PubChem: 101841597
• NPASS: NPC136146
• LOTUS: LTS0100400
• wikiData: Q105186622