(2R,3R,4S,5S,6R)-2-[(2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e4e52075-2ce7-411e-b0d5-f42442b4032c
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H](NC1)[C@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C33H49NO7/c1-16-11-26(40-32-31(39)30(38)29(37)27(15-35)41-32)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(36)9-10-33(19,4)25(23)13-24(22)17(21)2/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18+,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1
• InChI Key: AYOMVZRFSHNOFY-DWWACZNQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₉NO₇
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.35090290 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.70

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
CHEMBL3137262	O60341	LSD1/CoREST complex	98.64%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.84%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	96.53%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	95.88%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.56%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.08%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.09%	93.56%
CHEMBL220	P22303	Acetylcholinesterase	89.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.03%	89.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.80%	90.08%
CHEMBL237	P41145	Kappa opioid receptor	85.57%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.17%	90.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.97%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.62%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.98%	89.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.60%	95.83%
CHEMBL4581	P52732	Kinesin-like protein 1	82.43%	93.18%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.79%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.17%	95.56%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.92%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101420521
• LOTUS: LTS0193330
• wikiData: Q104921296