beta-ERYTHROIDINE

Details

• Internal ID: 14fb1ccd-1652-444a-80dd-e46edce27767
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one
• SMILES (Canonical): COC1CC23C4=C(CCN2CC=C3C=C1)COC(=O)C4
• SMILES (Isomeric): CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4
• InChI: InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
• InChI Key: PXWINCSLFXUWBZ-BBRMVZONSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₃
• Molecular Weight: 273.33 g/mol
• Exact Mass: 273.13649347 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: -0.20

Synonyms

• 466-81-9
• BRN 0036194
• 12,13-Didehydro-13,14-dihydro-alpha-erythroidine
• CHEBI:27795
• CHEMBL3318888
• 7334EOU8K5
• b-erythroidine
• UNII-7334EOU8K5
• (+)-beta-erythroidine
• -Erythroidine hydrochloride
• 16(15H)-Oxaerythrinan-15-one, 1,2,6,7-tetradehydro-14,17-dihydro-3-methoxy-, (3-beta)-
• 4-27-00-03568 (Beilstein Handbook Reference)
• SCHEMBL4216928
• DTXSID30196884
• .BETA.-ERYTHROIDINE [MI]
• BDBM50497833
• .BETA.-ERYTHROIDINE, (+)-
• C06532
• Q27103335
• (2R,13BS)-2-methoxy-1,2,8,9,10,13-hexahydropyrano[4',3':3,4]pyrido[2,1-i]indol-12(6H)-one
• (3.BETA.)-1,2,6,7-TETRADEHYDRO-14,17-DIHYDRO-3-METHOXY-16(15H)-OXAERYTHRINAN-15-ONE
• (4bS,6R)-6-methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
• 1H,12H-PYRANO(4',3':3,4)PYRIDO(2,1-I)INDOL-12-ONE, 2,6,8,9,10,13-HEXAHYDRO-2-METHOXY-, (2R,13BS)-

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.78%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.04%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.61%	94.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.32%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.64%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.10%	97.14%

Plants that contains it

• Erythrina americana
• Erythrina arborescens
• Erythrina berteroana
• Erythrina tholloniana
• Erythrina variegata

Cross-Links

• PubChem: 10074
• LOTUS: LTS0271196
• wikiData: Q27103335