(1R,3R,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,4a-trihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,5,6,6a,6b,7,8,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

Details

• Internal ID: 69d83865-d305-41ff-8bb5-0d761fbea36c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids
• IUPAC Name: (1R,3R,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,4a-trihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,5,6,6a,6b,7,8,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
• SMILES (Canonical): CC1CC2C(C(C3(O2)CCC4C5CCC6(CC(CC(C6(C5C(=O)C4=C3C)C)O)O)O)C)NC1
• SMILES (Isomeric): C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@]6(C[C@@H](C[C@H]([C@@]6([C@H]5C(=O)C4=C3C)C)O)O)O)C)NC1
• InChI: InChI=1S/C27H41NO5/c1-13-9-19-23(28-12-13)15(3)27(33-19)8-6-17-18-5-7-26(32)11-16(29)10-20(30)25(26,4)22(18)24(31)21(17)14(27)2/h13,15-20,22-23,28-30,32H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19+,20+,22+,23-,25+,26-,27-/m0/s1
• InChI Key: WQAJKOXBERTWBK-URHSYSSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₁NO₅
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.29847341 g/mol
• Topological Polar Surface Area (TPSA): 99.00 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL4072	P07858	Cathepsin B	94.57%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.80%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.53%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.94%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	90.16%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.11%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.86%	86.00%
CHEMBL1871	P10275	Androgen Receptor	87.26%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.35%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.19%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	84.28%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	82.91%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.61%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.14%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.71%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.04%	96.95%

Plants that contains it

• Veratrum lobelianum

Cross-Links

• PubChem: 162922408
• LOTUS: LTS0242267
• wikiData: Q105310295