Floratheasaponin H

Details

• Internal ID: d6770b42-4645-49f8-9f12-05cf11b840f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)OC(=O)C
• InChI: InChI=1S/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69)31(67)23-79-55)87-53-42(73)40(71)37(68)26(3)80-53/h13-14,26,30-50,53-56,63-64,67-75H,15-24H2,1-12H3,(H,76,77)/b25-13-/t26-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,59-,60+,61+,62-/m0/s1
• InChI Key: UVAFQABUYDNLND-FZLNPLLHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₆O₂₇
• Molecular Weight: 1273.40 g/mol
• Exact Mass: 1272.61389778 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: 1.40

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	98.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.98%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.64%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.56%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.55%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.82%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.74%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL5028	O14672	ADAM10	83.76%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.91%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.37%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 16655413
• LOTUS: LTS0022892
• wikiData: Q105279705