(1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

Details

• Internal ID: eb2d88a9-a589-45e5-92ed-be64969ab4b5
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
• SMILES (Canonical): CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
• SMILES (Isomeric): C[C@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
• InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14+,18+,19+/m0/s1
• InChI Key: CZQLULNMKQAIQL-DCEQPIPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₇
• Molecular Weight: 381.40 g/mol
• Exact Mass: 381.17875220 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.60

Synonyms

• CHEMBL1512570
• NCGC00142577-01

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL340	P08684	Cytochrome P450 3A4	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.41%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.94%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.58%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.24%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.15%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.74%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.46%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.62%	97.14%

Plants that contains it

• Acacia paradoxa
• Adonis sutchuenensis
• Astragalus ernestii
• Berneuxia thibetica
• Bongardia chrysogonum
• Eragrostis curvula
• Fritillaria meleagris
• Isophysis tasmanica
• Matricaria discoidea
• Metasequoia glyptostroboides
• Petasites japonicus
• Philenoptera laxiflora
• Plantago lundborgii
• Sideritis arborescens
• Solanum pseudoquina
• Triadica sebifera

Cross-Links

• PubChem: 7566707
• NPASS: NPC200412
• ChEMBL: CHEMBL1512570
• LOTUS: LTS0097614
• wikiData: Q104972987