Terminaline

Details

• Internal ID: 0516d5a1-5ae5-40de-b316-047d603b7633
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
• InChI: InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1
• InChI Key: QTNGLMWAVBOBLJ-RCFZRFIHSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₁NO₂
• Molecular Weight: 363.60 g/mol
• Exact Mass: 363.313729551 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 4.70

Synonyms

• 15112-49-9
• (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
• (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diol
• RefChem:187984
• 46M5QL9VR7
• CHEMBL2087212
• C10825
• AC1L42TG
• UNII-46M5QL9VR7
• CHEBI:9455
• orb2942967
• SCHEMBL29351441
• DTXSID60934175
• (20S)-20-(Dimethylamino)-5alpha-pregnane-3beta,4alpha-diol
• (1S,3aS,3bS,5aR,6S,7S,9aR,9bS,11aS)-1-[(1S)-1-(dimethylamino)ethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
• NS00094292
• Q15427892
• (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-20-(DIMETHYLAMINO)PREGNANE-3,4-DIOL
• 5.ALPHA.-PREGNANE-3.BETA.,4.ALPHA.-DIOL, 20.ALPHA.-(DIMETHYLAMINO)-
• PREGNANE-3,4-DIOL, 20-(DIMETHYLAMINO)-, (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-

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	98.09%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	95.65%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.90%	95.93%
CHEMBL1871	P10275	Androgen Receptor	91.48%	96.43%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.90%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.79%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	85.91%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.81%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.31%	91.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.80%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.76%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.73%	90.08%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.56%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.58%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.85%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.13%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.89%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%

Plants that contains it

• Alpinia galanga
• Ampelopsis japonica
• Cneorum pulverulentum
• Pachysandra terminalis
• Sarcococca hookeriana
• Sarcococca ruscifolia

Cross-Links

• PubChem: 177562
• NPASS: NPC109533
• ChEMBL: CHEMBL2087212
• LOTUS: LTS0093044
• wikiData: Q15427892