CID 9873102

Details

• Internal ID: 01d0c40d-6c59-4659-afef-cfd5d214f9ba
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
• SMILES (Canonical): CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2C1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
• InChI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22?/m0/s1
• InChI Key: TUZYXOIXSAXUGO-HBFVYRAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₇
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.24610348 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.60

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL402	P04035	HMG-CoA reductase	400 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.30%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.82%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.15%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.72%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.22%	93.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.90%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.76%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.43%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.44%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.25%	96.37%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.78%	94.97%
CHEMBL226	P30542	Adenosine A1 receptor	82.70%	95.93%
CHEMBL3776	Q14790	Caspase-8	81.43%	97.06%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.65%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.30%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.14%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.08%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9873102
• LOTUS: LTS0135732
• wikiData: Q105265144