Soladulcamaridine

Details

• Internal ID: 005f0970-e07b-4e26-b2fe-f075fef65093
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives
• IUPAC Name: (1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
• InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChI Key: KWVISVAMQJWJSZ-HOFADDDFSA-N
• Popularity: 112 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃NO₂
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.329379614 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 5.40

Synonyms

• Tomatidenol
• 546-40-7
• UNII-G2T23B7YZV
• G2T23B7YZV
• Spirosol-5-en-3-ol, (3beta,22beta,25S)-
• (1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol

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	97.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.76%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.66%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.76%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.60%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	85.33%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.11%	92.94%
CHEMBL3045	P05771	Protein kinase C beta	81.73%	97.63%
CHEMBL1871	P10275	Androgen Receptor	81.36%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.29%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	80.47%	95.00%

Plants that contains it

• Solanum canense
• Solanum cleistogamum
• Solanum dasyphyllum
• Solanum fraxinifolium
• Solanum paludosum
• Solanum spirale

Cross-Links

• PubChem: 91871142
• LOTUS: LTS0234983
• wikiData: Q104397318