(4S,5R,6S)-5-[(2S,3E,5E,7R,9Z)-11-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4S,5R,6R,7S,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one

Details

• Internal ID: 1e9174bb-818a-4db3-9996-89373be091d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (4S,5R,6S)-5-[(2S,3E,5E,7R,9Z)-11-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4S,5R,6R,7S,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1C(C(C=C(C1=O)CC=CC(C(C(C(C=CC(C)C)OC)O)O)O)O)C(C)C=CC=C(C)C(CC=C(C)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H](C=C(C1=O)C/C=C/[C@@H]([C@H]([C@H]([C@H](/C=C/C(C)C)OC)O)O)O)O)[C@@H](C)/C=C/C=C(\C)/[C@@H](C/C=C(/C)\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C57H92O28/c1-24(2)14-17-33(77-7)41(66)40(65)31(62)13-9-12-29-18-32(63)38(28(6)39(29)64)27(5)11-8-10-26(4)30(61)16-15-25(3)22-78-55-50(75)53(45(70)37(83-55)23-79-54-48(73)46(71)42(67)34(19-58)80-54)85-57-51(76)52(44(69)36(21-60)82-57)84-56-49(74)47(72)43(68)35(20-59)81-56/h8-11,13-15,17-18,24,27-28,30-38,40-63,65-76H,12,16,19-23H2,1-7H3/b11-8+,13-9+,17-14+,25-15-,26-10+/t27-,28-,30+,31-,32+,33-,34-,35-,36-,37+,38+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50+,51-,52+,53-,54-,55+,56+,57+/m0/s1
• InChI Key: KXUPLWPZGIDPMZ-NDUXLAFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₈
• Molecular Weight: 1225.30 g/mol
• Exact Mass: 1224.57751227 g/mol
• Topological Polar Surface Area (TPSA): 464.00 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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.03%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.47%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.69%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL5957	P21589	5'-nucleotidase	86.52%	97.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.25%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.16%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	80.02%	92.50%

Plants that contains it

• Anchistea virginica

Cross-Links

• PubChem: 162944036
• LOTUS: LTS0079555
• wikiData: Q105147534