(+)-11Alpha-Hydroxyerytravine

Details

• Internal ID: 6ba0f59e-0df4-438a-9a19-a5fb8d34877e
• Taxonomy: Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
• IUPAC Name: (2R,9S,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,9-diol
• InChI: InChI=1S/C18H21NO4/c1-22-16-7-13-14(8-17(16)23-2)18-9-12(20)4-3-11(18)5-6-19(18)10-15(13)21/h3-5,7-8,12,15,20-21H,6,9-10H2,1-2H3/t12-,15+,18-/m0/s1
• InChI Key: LRCYONYSPOTFTD-PNPHSEOMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₄
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.14705815 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL218056
• SCHEMBL14021743

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.8966	89.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7256	72.56%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7937	79.37%
P-glycoprotein inhibitior	-	0.7751	77.51%
P-glycoprotein substrate	-	0.5534	55.34%
CYP3A4 substrate	+	0.5952	59.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6730	67.30%
CYP3A4 inhibition	-	0.9256	92.56%
CYP2C9 inhibition	-	0.8456	84.56%
CYP2C19 inhibition	-	0.6162	61.62%
CYP2D6 inhibition	+	0.5082	50.82%
CYP1A2 inhibition	-	0.6913	69.13%
CYP2C8 inhibition	-	0.7088	70.88%
CYP inhibitory promiscuity	-	0.6823	68.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5122	51.22%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9434	94.34%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6620	66.20%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8185	81.85%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6185	61.85%
Acute Oral Toxicity (c)	III	0.4574	45.74%
Estrogen receptor binding	+	0.5625	56.25%
Androgen receptor binding	+	0.5665	56.65%
Thyroid receptor binding	+	0.7471	74.71%
Glucocorticoid receptor binding	+	0.6383	63.83%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	-	0.6176	61.76%
Honey bee toxicity	-	0.8184	81.84%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6451	64.51%
Fish aquatic toxicity	+	0.6734	67.34%

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	98.29%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.83%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.57%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.84%	97.25%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.06%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.38%	89.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.05%	91.03%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.33%	97.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.37%	93.99%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.21%	91.07%

Plants that contains it

• Erythrina verna

Cross-Links

• PubChem: 11695361
• LOTUS: LTS0208581
• wikiData: Q105156063