[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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] benzoate

Details

• Internal ID: 663b9e35-1c30-4ecb-a475-5d2b0f4e6aa1
• 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,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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] benzoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCC)C)OC(=O)C7=CC=CC=C7)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/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
• InChI: InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40-,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1
• InChI Key: RVYDSMXGZPSDMF-ZCFYOAJMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₄O₁₁
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.52311317 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 12.20

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
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	97.93%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.68%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	97.63%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.57%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.45%	85.94%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.26%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	92.43%	98.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.77%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.68%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	89.02%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.85%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	85.90%	94.73%
CHEMBL3045	P05771	Protein kinase C beta	85.87%	97.63%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.68%	83.00%
CHEMBL5028	O14672	ADAM10	85.22%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	83.06%	83.82%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.97%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.61%	93.56%
CHEMBL1781	P11387	DNA topoisomerase I	81.92%	97.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.95%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.94%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.84%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.29%	96.90%

Plants that contains it

• Daphne oleoides

Cross-Links

• PubChem: 101288425
• LOTUS: LTS0099308
• wikiData: Q105246383