N-Demethylholacurtine

Details

• Internal ID: 03191978-d17c-418a-b41e-776c04f32803
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• InChI: InChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28+/m1/s1
• InChI Key: XNPZZOKPHOMJPJ-KLVKTECBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₇NO₅
• Molecular Weight: 477.70 g/mol
• Exact Mass: 477.34542360 g/mol
• Topological Polar Surface Area (TPSA): 91.00 Ų
• XlogP: 3.40

Synonyms

• CHEMBL464789

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	98.15%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.24%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.85%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.08%	97.31%
CHEMBL340	P08684	Cytochrome P450 3A4	88.01%	91.19%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.26%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL204	P00734	Thrombin	84.67%	96.01%
CHEMBL5028	O14672	ADAM10	83.55%	97.50%
CHEMBL1871	P10275	Androgen Receptor	83.05%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.92%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.11%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.24%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.09%	97.14%

Plants that contains it

• Holarrhena curtisii

Cross-Links

• PubChem: 9982489
• LOTUS: LTS0079057
• wikiData: Q105331895