[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-17-acetyloxy-6,7-dihydroxy-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-8-yl]methyl hexadecanoate

Details

• Internal ID: 4e9baf44-82e8-4688-8c16-e84f6c639cc8
• 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)-17-acetyloxy-6,7-dihydroxy-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-8-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCCCCCC)C)OC(=O)C)C(=C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@@H]([C@@]3([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCCCCCC)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C52H80O11/c1-8-10-12-14-16-18-20-21-22-24-26-28-30-32-41(54)58-35-48-45(60-48)42-46-51(36(3)4)44(59-39(7)53)38(6)52(42,40-34-37(5)43(55)50(40,57)47(48)56)63-49(61-46,62-51)33-31-29-27-25-23-19-17-15-13-11-9-2/h27,29,31,33-34,38,40,42,44-47,56-57H,3,8-26,28,30,32,35H2,1-2,4-7H3/b29-27+,33-31+/t38-,40+,42-,44+,45-,46+,47+,48-,49+,50+,51-,52-/m0/s1
• InChI Key: CQAGSPJZGPVEHB-PNPLDUEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₀O₁₁
• Molecular Weight: 881.20 g/mol
• Exact Mass: 880.57006336 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 12.70

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	98.38%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	98.05%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.02%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.23%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	94.85%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.78%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	90.13%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.15%	90.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.13%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.71%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.17%	92.32%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.98%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.82%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	86.67%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.19%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.15%	94.73%
CHEMBL3045	P05771	Protein kinase C beta	86.13%	97.63%
CHEMBL230	P35354	Cyclooxygenase-2	85.92%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.17%	94.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.50%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	83.43%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.73%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.71%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.19%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.15%	100.00%

Plants that contains it

• Wikstroemia retusa

Cross-Links

• PubChem: 162949711
• LOTUS: LTS0122050
• wikiData: Q104967870