5-[7-Hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: 0f1027fd-0130-410e-bb05-c77f9d77488b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)(C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(C)CC(=O)O)C)C)O)O
• SMILES (Isomeric): CCC(C)(C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(C)CC(=O)O)C)C)O)O
• InChI: InChI=1S/C25H42O6/c1-8-25(7,30)22(29)31-21-18(26)14-24(6)17(11-9-15(2)13-20(27)28)16(3)10-12-19(24)23(21,4)5/h10,15,17-19,21,26,30H,8-9,11-14H2,1-7H3,(H,27,28)
• InChI Key: WBIMZYOREAFVMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₆
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.29813906 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.60%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	93.27%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.65%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.99%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.91%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.62%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.22%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.07%	94.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.21%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.45%	94.97%

Plants that contains it

• Brickellia veronicaefolia

Cross-Links

• PubChem: 163027627
• LOTUS: LTS0078230
• wikiData: Q105300779