KadcoccinicacidC

Details

• Internal ID: 3116c170-326c-45d6-82fd-222a912ebbe2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (Z,6R)-2-methyl-6-[(2S,8R,11S,12S,15R,17S)-2,7,7,12-tetramethyl-16-methylidene-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,17]octadec-1(18)-en-15-yl]hept-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC4C(OC(=O)CCC4(C3=CC2C1=C)C)(C)C)C
• SMILES (Isomeric): C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@H]2C1=C)(CCC(=O)OC4(C)C)C)C
• InChI: InChI=1S/C30H44O4/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)34-26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
• InChI Key: ZMWGNOQGBYBGGS-HGIOFNIASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32395988 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.60

Synonyms

• KadcoccinicacidC
• Kadcoccinic acid C
• CHEMBL3593372

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
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.62%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.03%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.72%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.10%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	85.02%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	84.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.97%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.75%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.83%	89.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.59%	90.08%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.92%	92.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.56%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.02%	97.09%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 122181858
• LOTUS: LTS0159207
• wikiData: Q105379759