(+)-Subersic acid

Details

• Internal ID: 2e17882f-52a4-4db1-ba4f-13678feaee60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid
• SMILES (Canonical): CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(=CCC3=C(C=CC(=C3)C(=O)O)O)C
• SMILES (Isomeric): CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C
• InChI: InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1
• InChI Key: RIYHRKNIDKXDII-UEKCLBEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₃
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28209507 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.50

Synonyms

• CHEMBL455101
• CHEBI:66532
• 4-hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}benzoic acid
• BDBM50242189
• LMPR0104030011
• Q27135140
• 3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic acid

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
CHEMBL4040	P28482	MAP kinase ERK2	98.64%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.22%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.45%	94.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.71%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.49%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.20%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.62%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.95%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.22%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	81.21%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11361892
• LOTUS: LTS0131271
• wikiData: Q27135140