[(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol

Details

• Internal ID: a9f59358-8660-4fb6-9029-4889b3c121c8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 18-hydroxysteroids
• IUPAC Name: [(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C
• InChI: InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1
• InChI Key: UCNIUVSOJLHWRM-DPBQVHGISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄N₂O
• Molecular Weight: 388.60 g/mol
• Exact Mass: 388.345364031 g/mol
• Topological Polar Surface Area (TPSA): 26.70 Ų
• XlogP: 4.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL233	P35372	Mu opioid receptor	85.52%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.51%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.95%	89.05%
CHEMBL261	P00915	Carbonic anhydrase I	83.54%	96.76%
CHEMBL2996	Q05655	Protein kinase C delta	83.49%	97.79%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.37%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	82.75%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.67%	96.43%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.66%	90.08%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.50%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%

Plants that contains it

• Alpinia formosana
• Anisocycla grandidieri
• Asparagus setaceus
• Bambusa tulda
• Bidens parviflora
• Croton flavens
• Elsholtzia stauntonii
• Flindersia australis
• Haemanthus coccineus
• Heliotropium angiospermum
• Holarrhena pubescens
• Mentha suaveolens
• Pinus bungeana
• Piper hostmannianum
• Protea compacta
• Typhonium flagelliforme

Cross-Links

• PubChem: 14543701
• NPASS: NPC116350
• LOTUS: LTS0232970
• wikiData: Q105270004