Tuberostemonin

Details

• Internal ID: e42b7e31-8279-4589-b011-bffb9bf3bc48
• Taxonomy: Alkaloids and derivatives > Stemona alkaloids > Stemoamide-type alkaloids > Stichoneurine-type alkaloids
• IUPAC Name: 10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
• SMILES (Canonical): CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
• SMILES (Isomeric): CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
• InChI: InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3
• InChI Key: GYOGHROCTSEKDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₄
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.24095853 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.90

Synonyms

• DTXSID60988496
• NSC366235
• AKOS015897161
• NSC-366235
• LS-14968
• FT-0777481
• 8-Ethyl-11-methyl-2-(4-methyl-5-oxooxolan-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one

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	98.58%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	93.76%	91.76%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	93.28%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL3974	P25116	Proteinase-activated receptor 1	90.69%	97.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.40%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.27%	86.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.64%	95.27%
CHEMBL1871	P10275	Androgen Receptor	82.93%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	82.24%	92.50%
CHEMBL1902	P62942	FK506-binding protein 1A	81.53%	97.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.16%	99.29%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.54%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%
CHEMBL204	P00734	Thrombin	80.21%	96.01%

Plants that contains it

• Stemona japonica
• Stemona mairei
• Stemona sessilifolia
• Stemona tuberosa

Cross-Links

• PubChem: 435242
• LOTUS: LTS0194321
• wikiData: Q105023983