Hippeastrine (Hydrobromide)

Details

• Internal ID: 652bdf24-9224-49e5-b9e2-72055b68f071
• Taxonomy: Alkaloids and derivatives > Amaryllidaceae alkaloids > Homolycorine-type amaryllidaceae alkaloids
• IUPAC Name: 9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
• SMILES (Canonical): CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
• SMILES (Isomeric): CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
• InChI: InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3
• InChI Key: DGQPIOQRPAGNGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₅
• Molecular Weight: 315.32 g/mol
• Exact Mass: 315.11067264 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 0.70

Synonyms

• Trispherine
• DGQPIOQRPAGNGB-UHFFFAOYSA-N
• Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-[methylenebis(oxy)]-, (5.alpha.)-
• Lycorenan-9-one, 6-hydroxy-1-methyl-12,13-[methylenebis(oxy)]-, (6.alpha.)-
• 5-Hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[4',5':6,7]isochromeno[3,4-g]indol-7(1H)-one #

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.33%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.83%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.45%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.09%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.11%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.12%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.31%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.56%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.82%	98.46%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.60%	90.24%

Plants that contains it

• Amaryllis belladonna
• Crinum asiaticum
• Crinum jagus
• Crinum latifolium
• Galanthus elwesii
• Hippeastrum puniceum
• Hippeastrum vittatum
• Hymenocallis littoralis
• Lycoris aurea
• Lycoris radiata
• Pancratium canariense
• Pancratium maritimum

Cross-Links

• PubChem: 580552
• LOTUS: LTS0136506
• wikiData: Q104979090