(1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: d215218a-542e-4af1-9470-6c7474f07942
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)O
• SMILES (Isomeric): C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O
• InChI: InChI=1S/C21H30O14/c1-7-10(24)2-8-9(17(28)29)4-31-18(12(7)8)35-19-15(14(26)13(25)11(3-22)33-19)34-20-16(27)21(30,5-23)6-32-20/h4,8,10-16,18-20,22-27,30H,1-3,5-6H2,(H,28,29)/t8-,10+,11-,12-,13-,14+,15-,16+,18+,19+,20+,21-/m1/s1
• InChI Key: SHFGOBSKKPEXJN-NSYPUUDYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₁₄
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.16355563 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -3.70

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	96.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.94%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.02%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	88.21%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.95%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.37%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.22%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.21%	94.08%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.82%	94.97%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.53%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.19%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.25%	95.71%

Plants that contains it

• Recordia reitzii

Cross-Links

• PubChem: 162886626
• LOTUS: LTS0221285
• wikiData: Q105252947