[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate

Details

• Internal ID: 2fe61b8c-b284-42bb-a8ec-9ff748d3c992
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate
• SMILES (Canonical): CC(C(CC(C=CC1C(C(CC(=O)O1)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@H](C[C@@H](/C=C/[C@H]1[C@H]([C@@H](CC(=O)O1)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1
• InChI Key: YNTIAHRXSYOOOL-OHFKBAQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₁₁
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.17881177 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 0.60

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
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.07%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.06%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.42%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.49%	89.50%

Plants that contains it

• Alangium kurzii
• Annona cherimola
• Atractylodes lancea
• Breynia androgyna
• Capsicum annuum
• Chrysanthemum zawadzkii subsp. zawadzkii
• Garcinia dulcis
• Gastrodia elata
• Glehnia littoralis
• Isatis tinctoria
• Lepidium meyenii
• Lepisorus contortus
• Lindackeria dentata
• Peucedanum japonicum
• Prunus dulcis
• Salsola collina
• Spiraea formosana

Cross-Links

• PubChem: 101267306
• LOTUS: LTS0075646
• wikiData: Q104987640