Helicteric acid

Details

• Internal ID: 7a68cac0-09ef-4511-859a-2ff4a7a6b775
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(benzoyloxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)O
• InChI: InChI=1S/C39H54O6/c1-24(2)27-15-20-38(34(42)43)21-22-39(23-44-33(41)26-11-9-8-10-12-26)28(32(27)38)13-14-30-36(6)18-17-31(45-25(3)40)35(4,5)29(36)16-19-37(30,39)7/h8-12,27-32H,1,13-23H2,2-7H3,(H,42,43)/t27-,28+,29-,30+,31-,32+,36-,37+,38-,39-/m0/s1
• InChI Key: SOJNOTYSDQQXKS-LJVLTGEUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄O₆
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.39203944 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 9.60

Synonyms

• 102637-04-7
• Helictericacid
• CHEMBL3409099

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	96.69%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.60%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	92.32%	97.79%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.05%	82.69%
CHEMBL5028	O14672	ADAM10	88.89%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.56%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.97%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.88%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

Plants that contains it

• Capparis zeylanica
• Helicteres angustifolia

Cross-Links

• PubChem: 15940296
• LOTUS: LTS0193642
• wikiData: Q104988148