(3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one

Details

• Internal ID: d11ef749-af62-4cee-81ae-c8c7c592b79f
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
• IUPAC Name: (3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one
• SMILES (Canonical): C1CN(C2C1C3CC(=O)C=CC3(O2)CCOC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)CCOC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C1CN([C@H]2[C@@H]1[C@H]3CC(=O)C=C[C@@]3(O2)CCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)CCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
• InChI Key: QCBWMDCBFUJLKV-PBKFSEAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₅NO₁₄
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.28400511 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: -1.80

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	98.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.36%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.26%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.96%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.11%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.85%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.56%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.76%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.65%	86.92%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.00%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.81%	100.00%

Plants that contains it

• Millingtonia hortensis

Cross-Links

• PubChem: 162996641
• LOTUS: LTS0181758
• wikiData: Q105218142