1,2,3,19-Tetrahydroxy-12-ursen-28-oic acid

Details

• Internal ID: a470d130-b595-4b61-ae3f-0cfd5ee91570
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)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(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
• InChI Key: VULLSLYDWNGNKZ-VVEUJWIUSA-N
• Popularity: 0 references 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: 4.00

Synonyms

• 113558-03-5
• SCHEMBL5970815
• CHEMBL5182295
• AKOS032961748
• MS-29379
• PD197572
• F92863
• Urs-12-en-28-oic acid, 1,2,3,19-tetrahydroxy-, (1beta,2alpha,3beta)-

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	92.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.90%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.69%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.95%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.21%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	84.05%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.79%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.59%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.26%	92.94%

Plants that contains it

• Agrimonia pilosa

Cross-Links

• PubChem: 69624177
• LOTUS: LTS0162367
• wikiData: Q105297293