Kadcoccilactone C

Details

• Internal ID: 72ef1749-86e0-4f22-8446-f14ab31e37fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,3R,7R,10S,13S,14R,17S,18R)-1-hydroxy-14-(hydroxymethyl)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)CO
• SMILES (Isomeric): CC1=CC[C@H](OC1=O)[C@@H](C)[C@@H]2CC[C@@]3([C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)C)CO
• InChI: InChI=1S/C30H44O7/c1-17-6-7-20(35-25(17)33)18(2)19-10-11-28(16-31)22-9-8-21-26(3,4)36-23-14-24(32)37-30(21,23)15-29(22,34)13-12-27(19,28)5/h6,18-23,31,34H,7-16H2,1-5H3/t18-,19-,20-,21-,22-,23+,27+,28+,29-,30+/m0/s1
• InChI Key: HHTXECUEDFYGHX-NAQFNSOCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.80

Synonyms

• 1035129-93-1
• KadcoccilactoneC
• CHEMBL448238

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.44%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.11%	96.61%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.75%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.39%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.07%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.61%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.47%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.20%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.01%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.61%	93.00%
CHEMBL299	P17252	Protein kinase C alpha	81.58%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 24970812
• LOTUS: LTS0138862
• wikiData: Q105028571