[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] (4E)-tetradeca-2,4-dienoate

Details

• Internal ID: cafcd154-a13b-419c-9d7d-78e62ba3830e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] (4E)-tetradeca-2,4-dienoate
• SMILES (Canonical): CCCCCCCCCC=CC=CC(=O)OC1(CC(C2(C3C=C(C(=O)C3(C(C4(C(C2C1O)O4)CO)O)O)C)O)C)C(=C)C
• SMILES (Isomeric): CCCCCCCCC/C=C/C=CC(=O)O[C@]1(C[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]([C@H]2[C@H]1O)O4)CO)O)O)C)O)C)C(=C)C
• InChI: InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-31(21(2)3)19-23(5)33(40)24-18-22(4)27(37)34(24,41)30(39)32(20-35)29(43-32)26(33)28(31)38/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16?/t23-,24+,26-,28-,29+,30-,31-,32+,33+,34-/m1/s1
• InChI Key: XJBXOYWCVGECEL-QCKDZUHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀O₉
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.34548317 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 5.00

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	97.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.64%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.60%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL299	P17252	Protein kinase C alpha	89.68%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.56%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.40%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.13%	92.32%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.29%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.78%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.18%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.72%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.52%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.13%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.52%	95.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.42%	91.81%
CHEMBL1937	Q92769	Histone deacetylase 2	82.39%	94.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.88%	94.80%
CHEMBL2996	Q05655	Protein kinase C delta	80.18%	97.79%

Plants that contains it

• Stellera chamaejasme

Cross-Links

• PubChem: 162819657
• LOTUS: LTS0061552
• wikiData: Q105328850