[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

Details

• Internal ID: ad6f784a-5143-4142-8bfd-1f4eb3924e49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
• SMILES (Canonical): CCCCCCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
• SMILES (Isomeric): CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
• InChI: InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25+,26-,28+,29-,30+,31+,32-,33+,34+,35-,36-/m0/s1
• InChI Key: ADIURPPZKNTYEV-MAORSMACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₀
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34039779 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 5.30

Synonyms

There are no found synonyms.

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	97.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.12%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.02%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	94.68%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.22%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.90%	94.80%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.21%	92.32%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.10%	90.08%
CHEMBL299	P17252	Protein kinase C alpha	89.87%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.52%	85.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.40%	96.90%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.01%	91.24%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.31%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	84.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.18%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.00%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.18%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.35%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.24%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.08%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.15%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.10%	96.47%

Plants that contains it

• Wikstroemia retusa

Cross-Links

• PubChem: 162870653
• LOTUS: LTS0075849
• wikiData: Q104909598