Regelin C

Details

• Internal ID: 41add921-d4d4-439a-9c6e-4d2533162f34
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES (Canonical): CC1C(CC(C2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O)C(=O)OC
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC
• InChI: InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25+,28-,29-,30+,31+/m0/s1
• InChI Key: YQPSLCRGQUNTRC-JXIPVQOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.20

Synonyms

• Regelin C
• Methyl 3-oxo-22-hydroxyurs-12-en-30-oic acid
• CHEBI:132619
• 109974-21-2

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.60%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.49%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.41%	90.71%
CHEMBL4072	P07858	Cathepsin B	82.40%	93.67%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.19%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.15%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.53%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.40%	91.07%
CHEMBL259	P32245	Melanocortin receptor 4	80.12%	95.38%
CHEMBL5028	O14672	ADAM10	80.05%	97.50%

Plants that contains it

• Colchicum kesselringii
• Tripterygium regelii
• Tripterygium wilfordii

Cross-Links

• PubChem: 122391246
• LOTUS: LTS0133520
• wikiData: Q105352457