Gypsogenic acid

Details

• Internal ID: c1750605-358f-4509-88b3-cc3b177b59ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O
• InChI: InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
• InChI Key: PAIBKVQNJKUVCE-JUENUIDLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 6.70

Synonyms

• CHEBI:71531
• 5143-05-5
• CHEMBL2386654
• 3beta-hydroxyolean-12-ene-23,28-dioic acid
• (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• acanjapogenin G
• gypsogeninic acid
• SCHEMBL1045684
• BDBM50531258
• LMPR0106150032
• (3beta)-3-hydroxyolean-12-ene-23,28-dioic acid
• Q27139687

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	93.66%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.39%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.91%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.42%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.54%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.20%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%

Plants that contains it

• Eleutherococcus japonicus
• Gypsophila capillaris
• Mukdenia rossii
• Psammosilene tunicoides
• Silene firma
• Vigna angularis

Cross-Links

• PubChem: 15560324
• LOTUS: LTS0099961
• wikiData: Q27139687