Kadsuric acid

Details

• Internal ID: 7db8721e-4e07-4e0e-ab50-aa92c5ea4a41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C
• SMILES (Isomeric): C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C
• InChI: InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23?,25-,28+,29-,30+/m1/s1
• InChI Key: JGNPDWQZTUZFHK-LYNKRMMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 8.00

Synonyms

• 62393-88-8
• NSC330514
• (Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• CHEMBL1976802
• DTXSID50419527
• AKOS032948131
• NSC-330514

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.68%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.17%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.04%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.78%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.20%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.57%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.42%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Kadsura coccinea
• Kadsura japonica
• Schisandra micrantha

Cross-Links

• PubChem: 5384417
• LOTUS: LTS0208159
• wikiData: Q72486803