(3S,4S,6R)-3,4,6-trihydroxy-2-methylidene-6-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]heptanoic acid

Details

• Internal ID: 09bb85a2-a100-43e9-aac2-7019d3bbdcaf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4S,6R)-3,4,6-trihydroxy-2-methylidene-6-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]heptanoic acid
• SMILES (Canonical): CC1=CCC(CC1=O)C(C)(CC(C(C(=C)C(=O)O)O)O)O
• SMILES (Isomeric): CC1=CC[C@H](CC1=O)[C@@](C)(C[C@@H]([C@H](C(=C)C(=O)O)O)O)O
• InChI: InChI=1S/C15H22O6/c1-8-4-5-10(6-11(8)16)15(3,21)7-12(17)13(18)9(2)14(19)20/h4,10,12-13,17-18,21H,2,5-7H2,1,3H3,(H,19,20)/t10-,12+,13+,15-/m1/s1
• InChI Key: XFEPOPDXVCDJNH-GVUJHPQVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -0.20

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
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.82%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.08%	90.71%

Plants that contains it

• Achillea cretica

Cross-Links

• PubChem: 163025862
• LOTUS: LTS0136193
• wikiData: Q105326976