3,6,19,23-Tetrahydroxy-12-ursen-28-oic acid

Details

• Internal ID: 015c7d0a-0550-4543-b652-77754db50563
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)CO)O)C)O)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
• InChI Key: HORZOECJYCGUOG-UHVFENMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₆
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.34508925 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.90

Synonyms

• 3,6,19,23-Tetrahydroxy-12-ursen-28-oic acid
• (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• 3beta,6beta,19alpha,24-Tetrahydroxyurs-12-en-28-oic acid
• CHEMBL4634732
• AKOS032962279
• FS-9148

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.53%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.25%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.80%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.87%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.41%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.23%	86.33%

Plants that contains it

• Enkianthus campanulatus

Cross-Links

• PubChem: 91668422
• LOTUS: LTS0075640
• wikiData: Q105031500