Gliocladic acid

Details

• Internal ID: 47ed8857-c638-4dcb-93c2-8ee2c3ab6b2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
• SMILES (Canonical): CC(C)C1CCC(=CC1C=C(CO)C(=O)O)CO
• SMILES (Isomeric): CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\CO)/C(=O)O)CO
• InChI: InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m1/s1
• InChI Key: SLVSUVFUFJKMCV-URFGDBDFSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.10

Synonyms

• (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
• Gliocladic acid_130132
• CHEMBL488443
• CHEBI:181498
• 82425-48-7
• AKOS040734300
• NCGC00380929-01

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.60%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.44%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.24%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 26495249
• LOTUS: LTS0071751
• wikiData: Q75064846