methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 6ddd8f15-3627-4ef3-b4b6-32130e488e1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1(CC(C2C1C(OCC2C(=O)OC)O)O)O
• SMILES (Isomeric): C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC[C@@H]2C(=O)OC)O)O)O
• InChI: InChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1
• InChI Key: NLKBOVSOZQNIHR-XGAMTPOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₆
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.20

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	96.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.26%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.25%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.72%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.31%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.82%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.24%	94.33%

Plants that contains it

• Scyphiphora hydrophylacea

Cross-Links

• PubChem: 162937696
• LOTUS: LTS0262617
• wikiData: Q105181384