Pestalotiopin C

Details

• Internal ID: 0fd0929a-b422-4b57-b9b8-f0e379bbb47f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(4aR,5S,8R,8aR)-8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] (E,2R,3S)-6-(acetyloxymethyl)-3-hydroxy-2,4-dimethyldodec-4-enoate
• SMILES (Canonical): CCCCCCC(COC(=O)C)C=C(C)C(C(C)C(=O)OC1CCC(C2(C1(C=C3C(=C(C(=O)O3)C)C2)O)C)C)O
• SMILES (Isomeric): CCCCCCC(COC(=O)C)/C=C(\C)/[C@H]([C@@H](C)C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@@]1(C=C3C(=C(C(=O)O3)C)C2)O)C)C)O
• InChI: InChI=1S/C32H48O8/c1-8-9-10-11-12-24(18-38-23(6)33)15-19(2)28(34)22(5)30(36)40-27-14-13-20(3)31(7)16-25-21(4)29(35)39-26(25)17-32(27,31)37/h15,17,20,22,24,27-28,34,37H,8-14,16,18H2,1-7H3/b19-15+/t20-,22+,24?,27+,28+,31+,32-/m0/s1
• InChI Key: KQDSRQYBICMLPJ-DWAGUGCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₈
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.33491849 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 5.60

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
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	94.25%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.19%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	92.63%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.17%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.06%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.56%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	89.90%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.41%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	88.43%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.38%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.18%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.36%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	86.58%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.28%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.44%	89.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.32%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.69%	94.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.86%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.66%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101965308
• LOTUS: LTS0108490
• wikiData: Q75057802