Glycinoeclepin C

Details

• Internal ID: e6589037-c31a-4791-a37d-72cebdea4be7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,4R,4aS,4bR,5R)-2-[(E)-2-carboxyprop-1-enyl]-7-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-5-hydroxy-4,4a,4b-trimethyl-2,3,4,5,6,9a-hexahydroindeno[2,1-b]pyran-8-carboxylic acid
• SMILES (Canonical): CC1CC(OC2C1(C3(C(CC(=C(C3=C2)C(=O)O)CC45CCC(O4)C(C5=O)(C)C)O)C)C)C=C(C)C(=O)O
• SMILES (Isomeric): C[C@@H]1C[C@H](OC2[C@@]1([C@@]3([C@@H](CC(=C(C3=C2)C(=O)O)C[C@]45CC[C@H](O4)C(C5=O)(C)C)O)C)C)/C=C(\C)/C(=O)O
• InChI: InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1
• InChI Key: QEICCHKVLICFMW-ZTXCTZRESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₈
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.25666817 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.61%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.92%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.85%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.70%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.53%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	82.76%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.48%	93.04%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.46%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.28%	100.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 131752131
• LOTUS: LTS0082033
• wikiData: Q104397459