Kulonate

Details

• Internal ID: c498096b-e8de-4896-9bc5-49b2700f8f2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(3R)-7-methyl-2-oxooct-6-en-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(=CCCC(C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)C)C
• SMILES (Isomeric): CC(=CCC[C@H]([C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)C)C
• InChI: InChI=1S/C31H48O3/c1-19(2)10-9-11-21(20(3)32)27-24(33)18-31(8)23-12-13-25-28(4,5)26(34)15-16-29(25,6)22(23)14-17-30(27,31)7/h10,12,21-22,24-25,27,33H,9,11,13-18H2,1-8H3/t21-,22-,24-,25-,27+,29+,30-,31+/m0/s1
• InChI Key: WHXWXHWHTQFRIM-FAGCWEOESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₃
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.36034539 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 6.30

Synonyms

• CHEMBL463599

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	95.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.72%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.77%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.26%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.37%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.91%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.53%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.95%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.91%	95.50%

Plants that contains it

• Melia volkensii

Cross-Links

• PubChem: 44559093
• LOTUS: LTS0079159
• wikiData: Q105306070