Sumaresinolic acid

Details

• Internal ID: 570368ca-2aaf-4128-b077-170c406f2985
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
• InChI Key: KLHSKTMVSOWVLD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.10

Synonyms

• 559-64-8
• AKOS040759521

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
CHEMBL1293224	P10636	Microtubule-associated protein tau	631 nM	Potency	via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	17.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.95%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.93%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.26%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.84%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.05%	93.00%

Plants that contains it

• Enkianthus campanulatus
• Limnophila geoffrayi
• Plumeria rubra
• Styrax tonkinensis

Cross-Links

• PubChem: 4660579
• LOTUS: LTS0121205
• wikiData: Q105142632