(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,18S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosane-7,18-diol

Details

• Internal ID: c993fd42-3ac1-47eb-b7c2-98f6eca66aa0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanidines and derivatives
• IUPAC Name: (1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,18S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosane-7,18-diol
• SMILES (Canonical): CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)O
• InChI: InChI=1S/C27H45NO2/c1-15-11-23(30)25-16(2)24-22(28(25)14-15)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChI Key: ATEWGTOGFJMCPH-HBDLFPIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₅NO₂
• Molecular Weight: 415.70 g/mol
• Exact Mass: 415.345029678 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 5.90

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
CHEMBL204	P00734	Thrombin	98.56%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL238	Q01959	Dopamine transporter	94.35%	95.88%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.37%	96.03%
CHEMBL1871	P10275	Androgen Receptor	93.24%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.12%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.26%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.93%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.70%	100.00%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	87.48%	98.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.16%	98.46%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.39%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	86.10%	97.05%
CHEMBL3045	P05771	Protein kinase C beta	85.30%	97.63%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.22%	91.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	84.76%	95.61%
CHEMBL237	P41145	Kappa opioid receptor	82.41%	98.10%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.13%	94.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.07%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.67%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.16%	96.38%

Plants that contains it

• Adonis aleppica
• Adonis leiosepala
• Adonis vernalis
• Arabidopsis thaliana
• Bupleurum aureum
• Bupleurum gibraltaricum
• Cannabis sativa
• Lotus corniculatus
• Lotus corniculatus subsp. corniculatus
• Medicago sativa

Cross-Links

• PubChem: 15558969
• LOTUS: LTS0083066
• wikiData: Q416534