Sapinsignoid B

Details

• Internal ID: c60e49b2-8375-4952-9131-8d129bd7097c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1R,2S,6R,10S,11R,12S,13S,15R)-12-(acetyloxymethyl)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E,6S)-6-hydroxytetradeca-2,4-dienoate
• SMILES (Canonical): CCCCCCCCC(C=CC=CC(=O)OC12CC(C3(C(C1C2(C)COC(=O)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C)O
• SMILES (Isomeric): CCCCCCCC[C@@H](/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1[C@@]2(C)COC(=O)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C)O
• InChI: InChI=1S/C36H52O9/c1-6-7-8-9-10-11-14-27(39)15-12-13-16-30(40)45-35-19-24(3)36(43)28(31(35)33(35,5)22-44-25(4)38)18-26(21-37)20-34(42)29(36)17-23(2)32(34)41/h12-13,15-18,24,27-29,31,37,39,42-43H,6-11,14,19-22H2,1-5H3/b15-12+,16-13+/t24-,27+,28+,29-,31-,33-,34-,35+,36-/m1/s1
• InChI Key: YTMXKWFNNGHMHW-PNALPAFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂O₉
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.36113323 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 4.30

Synonyms

• CHEMBL2042141

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
CHEMBL299	P17252	Protein kinase C alpha	99.03%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	96.97%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.40%	94.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	92.88%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.65%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.26%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.91%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	88.97%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	87.03%	92.50%
CHEMBL3045	P05771	Protein kinase C beta	86.19%	97.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.95%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.18%	91.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.48%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.32%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.15%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.50%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.36%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.25%	92.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.22%	94.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.91%	97.50%

Plants that contains it

• Falconeria insignis

Cross-Links

• PubChem: 57408527
• LOTUS: LTS0069830
• wikiData: Q105361719