[(1R,2R,6S,7S,8R,10S,11R,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(E)-non-1-enyl]-5-oxo-16-prop-1-en-2-yl-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: 10da5b42-7848-4b92-8c9a-2ca7293e954b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,6S,7S,8R,10S,11R,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(E)-non-1-enyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
• SMILES (Canonical): CCCCCCCC=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): CCCCCCC/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/C32H44O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h13-15,19,21-22,24-27,33,36-37H,2,7-12,16H2,1,3-6H3/b14-13+/t19-,21-,22-,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1
• InChI Key: AVXALIXBAQIOEG-ACGRNYNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₀
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.29344760 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.60

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	97.62%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.03%	90.08%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.45%	92.32%
CHEMBL2996	Q05655	Protein kinase C delta	90.22%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.52%	85.94%
CHEMBL4040	P28482	MAP kinase ERK2	89.51%	83.82%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.08%	96.90%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.15%	94.80%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.23%	91.24%
CHEMBL299	P17252	Protein kinase C alpha	86.39%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.99%	93.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.79%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.74%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.39%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%

Plants that contains it

• Daphne genkwa

Cross-Links

• PubChem: 162957763
• LOTUS: LTS0165931
• wikiData: Q104919884