Kadcoccilactone D

Details

• Internal ID: 1536a63f-6fb7-420b-a1c4-266a663c870f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,3R,7R,10S,13S,17S,18R)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-1-yl] formate
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CC=C3C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)OC=O)C
• SMILES (Isomeric): CC1=CC[C@H](OC1=O)[C@@H](C)[C@@H]2CC=C3[C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)OC=O)C
• InChI: InChI=1S/C30H40O7/c1-17-6-10-22(35-26(17)33)18(2)19-7-8-20-21-9-11-23-27(3,4)36-24-14-25(32)37-30(23,24)15-29(21,34-16-31)13-12-28(19,20)5/h6,8,16,18-19,21-24H,7,9-15H2,1-5H3/t18-,19-,21-,22-,23-,24+,28+,29-,30+/m0/s1
• InChI Key: DIHUZAOBXDBVJR-LVRUNCTKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₇
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.27740361 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 4.40

Synonyms

• 1035129-95-3
• KadcoccilactoneD
• CHEMBL444777

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.62%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.15%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.59%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL4072	P07858	Cathepsin B	84.41%	93.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.33%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	84.19%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.69%	93.00%
CHEMBL3837	P07711	Cathepsin L	83.36%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.35%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	83.31%	94.73%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.72%	99.18%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.82%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.47%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 24970758
• LOTUS: LTS0018314
• wikiData: Q104981372