fatsicarpain E

Details

• Internal ID: 16f060f7-f9fc-4c61-ad39-f3f41af9d3a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10R,12aS,13R,14aS)-10,13-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(C2=C1)CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@]5(C4=CC(CC5)(C)C)C(=O)O)C)O)C)(C)C)O
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)16-20(31)23-27(5)10-9-22(32)26(3,4)21(27)8-11-29(23,28)7/h17-18,20-23,31-32H,8-16H2,1-7H3,(H,33,34)/t18-,20-,21+,22-,23-,27+,28-,29-,30+/m1/s1
• InChI Key: TZKAUVVTNXKRNY-GKNIEUGRSA-N
• Popularity: 1 reference 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: 6.40

Synonyms

• CHEBI:69220
• CHEMBL1823028
• DTXSID701247751
• Q27137559
• rel-(3R,11R)-3,11-dihydroxyolean-18-en-28-oic acid
• (3alpha,11alpha)-3,11-Dihydroxyolean-18-en-28-oic acid
• 1318005-66-1

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
CHEMBL221	P23219	Cyclooxygenase-1	94.96%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.89%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	82.91%	95.00%
CHEMBL5028	O14672	ADAM10	82.21%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493583
• LOTUS: LTS0168671
• wikiData: Q27137559