[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(E)-3-phenylprop-2-enoyl]oxy-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-8-yl]methyl hexadecanoate

Details

• Internal ID: 4edc849c-dc9d-4f58-b470-16c3ec6d7302
• 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)-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(E)-3-phenylprop-2-enoyl]oxy-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-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)C7=CC=CC=C7)C)OC(=O)C=CC8=CC=CC=C8)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)C7=CC=CC=C7)C)OC(=O)/C=C/C8=CC=CC=C8)C(=C)C
• InChI: InChI=1S/C52H66O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-40(53)58-33-48-45(60-48)42-46-50(34(2)3)44(59-41(54)31-30-37-25-20-18-21-26-37)36(5)51(42,39-32-35(4)43(55)49(39,57)47(48)56)63-52(61-46,62-50)38-27-22-19-23-28-38/h18-23,25-28,30-32,36,39,42,44-47,56-57H,2,6-17,24,29,33H2,1,3-5H3/b31-30+/t36-,39-,42+,44-,45+,46-,47-,48+,49-,50+,51+,52-/m1/s1
• InChI Key: ROQRYYKZDFSIMF-BAPPAGERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₆₆O₁₁
• Molecular Weight: 867.10 g/mol
• Exact Mass: 866.46051292 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 10.50

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	98.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.50%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	98.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.39%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.23%	85.94%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.19%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.72%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.93%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.84%	94.08%
CHEMBL299	P17252	Protein kinase C alpha	90.45%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.50%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.10%	83.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.86%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	87.44%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.53%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.99%	89.00%
CHEMBL5028	O14672	ADAM10	84.92%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.70%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.63%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.22%	96.47%
CHEMBL1951	P21397	Monoamine oxidase A	81.84%	91.49%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.82%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.22%	100.00%

Plants that contains it

• Daphne oleoides

Cross-Links

• PubChem: 101006326
• LOTUS: LTS0237445
• wikiData: Q105242412