[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-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] butanoate

Details

• Internal ID: b11e0292-e1ea-49ea-b365-16775b7ddf90
• 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-8-(hydroxymethyl)-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] butanoate
• SMILES (Canonical): CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)CCC)C)C=C(C6=O)C)O)O)CO
• SMILES (Isomeric): CCCCC/C=C/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)CCC)C)C=C(C6=O)C)O)O)CO
• InChI: InChI=1S/C34H46O10/c1-7-9-10-11-12-13-14-16-31-42-28-24-27-30(18-35,41-27)29(38)32(39)22(17-20(5)25(32)37)34(24,44-31)21(6)26(40-23(36)15-8-2)33(28,43-31)19(3)4/h12-14,16-17,21-22,24,26-29,35,38-39H,3,7-11,15,18H2,1-2,4-6H3/b13-12+,16-14+/t21-,22-,24+,26-,27+,28-,29-,30+,31-,32-,33+,34+/m1/s1
• InChI Key: ZDLZTEOSMQFTTO-IOKPFFQBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₁₀
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.30909766 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.00

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	98.63%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	96.16%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	95.80%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.60%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.29%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	91.88%	98.03%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.56%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.62%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.85%	90.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.77%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.97%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.84%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.93%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	83.39%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.33%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	82.99%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.97%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	81.54%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.28%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%

Plants that contains it

• Daphne genkwa

Cross-Links

• PubChem: 44195670
• LOTUS: LTS0219986
• wikiData: Q105372391