clethroidoside F

Details

• Internal ID: 174b810f-f484-4aa7-9a5d-3fac68d17243
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R)-22-acetyloxy-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C23COC4(C2CC1(C)C)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]13CO[C@@]24CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C)OC(=O)C
• InChI: InChI=1S/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1
• InChI Key: HHORBZPRWXKSQO-LKWZKNPLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₅
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.57711835 g/mol
• Topological Polar Surface Area (TPSA): 378.00 Ų
• XlogP: -0.50

Synonyms

• CHEBI:69606
• CHEMBL1928000
• DTXSID901098938
• Q27137949
• (3beta,16alpha,21beta,22alpha)-21,22-Bis(acetyloxy)-13,28-epoxy-16-hydroxyoleanan-3-yl O-beta-D-xylopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->2)]-alpha-L-arabinopyranoside
• (3beta,16alpha,21beta,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16-hydroxy-13,28-epoxyoleanane-21,22-diyl diacetate
• 1335200-69-5
• 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-21,22-diacetyl-3beta,16alpha,21beta,22alpha-tetrahydroxyoleanane

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	97.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.87%	91.24%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.75%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.49%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.20%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.04%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.96%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	87.13%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.04%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.99%	96.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.71%	91.07%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.68%	95.36%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.54%	82.50%
CHEMBL237	P41145	Kappa opioid receptor	85.90%	98.10%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.03%	97.28%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.41%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.78%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.22%	98.75%
CHEMBL5028	O14672	ADAM10	82.19%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.14%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.97%	97.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.86%	93.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.85%	95.38%
CHEMBL2996	Q05655	Protein kinase C delta	81.62%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.15%	91.03%

Plants that contains it

• Adiantum malesianum
• Alectra parasitica
• Diospyros japonica
• Dolichopentas longiflora
• Genista cinerea
• Gynoxys nitida
• Libocedrus plumosa
• Lysimachia clethroides
• Ruellia rosea
• Sophora moorcroftiana
• Stephania epigaea
• Targionia hypophylla

Cross-Links

• PubChem: 56601861
• NPASS: NPC51579
• ChEMBL: CHEMBL1928000
• LOTUS: LTS0261005
• wikiData: Q27137949