[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18S)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-undecyl-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: be7d0868-7bd9-40f4-b895-723c97442ee7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18S)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-undecyl-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(CC(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)CCCCCCCCCCC)C)C(=C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5(C[C@@H]([C@@]3([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)CCCCCCCCCCC)C)C(=C)C
• InChI: InChI=1S/C48H78O9/c1-7-9-11-13-15-17-18-19-20-21-23-25-27-29-38(49)53-33-45-42(54-45)39-41-44(34(3)4)32-36(6)48(39,37-31-35(5)40(50)47(37,52)43(45)51)57-46(55-41,56-44)30-28-26-24-22-16-14-12-10-8-2/h31,36-37,39,41-43,51-52H,3,7-30,32-33H2,1-2,4-6H3/t36-,37+,39+,41+,42-,43+,44+,45-,46+,47+,48-/m0/s1
• InChI Key: YAOIPFIERXDZGV-RYZNWIEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₉
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.56458406 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 12.90

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	98.37%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	98.06%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	97.80%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.51%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.50%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	89.31%	92.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.53%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.38%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.23%	96.90%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.69%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.51%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.76%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.77%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.20%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.13%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.71%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.62%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.88%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.22%	92.32%

Plants that contains it

• Neoboutonia mannii

Cross-Links

• PubChem: 162902506
• LOTUS: LTS0097526
• wikiData: Q105345472