Glycinoeclepin B

Details

• Internal ID: 88ac1707-a563-41ec-ac39-2cecfac7ff5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,7R,7aS)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
• SMILES (Canonical): CC(CC(C=C(C)C(=O)O)O)C1(CC=C2C1(C(CC(=C2C(=O)O)CC34CCC(O3)C(C4=O)(C)C)OC(=O)C)C)C
• SMILES (Isomeric): C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1
• InChI Key: RMMQUGYNWLQNHP-YELRAYEVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₉
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.28288291 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 3.20

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	98.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.88%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.54%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.39%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	87.17%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.23%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.50%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.30%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.21%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.95%	94.23%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 131752130
• LOTUS: LTS0164714
• wikiData: Q104397458