Corytuberine, pentahydrate

Details

• Internal ID: 21229ee3-90ce-4da5-871f-984f08649e16
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3
• InChI Key: WHFUDAOCYRYAKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₄
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.14705815 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL11250377
• CORYTUBERINE, PENTAHYDRATE
• AKOS016023668
• NSC-406033

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8085	80.85%
Caco-2	+	0.8205	82.05%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5804	58.04%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.4555	45.55%
P-glycoprotein inhibitior	-	0.8689	86.89%
P-glycoprotein substrate	-	0.5436	54.36%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8432	84.32%
CYP3A4 inhibition	-	0.8593	85.93%
CYP2C9 inhibition	-	0.9081	90.81%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	+	0.8931	89.31%
CYP1A2 inhibition	+	0.9378	93.78%
CYP2C8 inhibition	-	0.7549	75.49%
CYP inhibitory promiscuity	-	0.9213	92.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7029	70.29%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9340	93.40%
Skin irritation	-	0.7540	75.40%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7161	71.61%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8960	89.60%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9027	90.27%
Acute Oral Toxicity (c)	III	0.7111	71.11%
Estrogen receptor binding	+	0.6626	66.26%
Androgen receptor binding	+	0.5921	59.21%
Thyroid receptor binding	+	0.5406	54.06%
Glucocorticoid receptor binding	+	0.8279	82.79%
Aromatase binding	+	0.5310	53.10%
PPAR gamma	+	0.6835	68.35%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8948	89.48%

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	99.12%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	97.18%	95.62%
CHEMBL1951	P21397	Monoamine oxidase A	96.43%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	94.62%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.55%	89.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.47%	91.79%
CHEMBL4208	P20618	Proteasome component C5	89.26%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.50%	85.14%
CHEMBL3438	Q05513	Protein kinase C zeta	88.28%	88.48%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.77%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.58%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.83%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.60%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.28%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.09%	93.99%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.08%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.19%	82.38%

Plants that contains it

• Annona cherimola
• Annona montana
• Annona squamosa
• Berberis aquifolium
• Berberis julianae
• Caltha palustris
• Cananga odorata
• Cissampelos pareira
• Corydalis cava
• Corydalis gortschakovii
• Corydalis incisa
• Corydalis nobilis
• Corydalis yanhusuo
• Dehaasia incrassata
• Dicentra formosa
• Fissistigma oldhamii
• Fumaria densiflora
• Fumaria officinalis
• Glaucium fimbrilligerum
• Glaucium squamigerum
• Helleborus foetidus
• Liriodendron tulipifera
• Magnolia obovata
• Magnolia officinalis
• Meconopsis robusta
• Neolitsea konishii
• Papaver albiflorum
• Papaver atlanticum
• Papaver bracteatum
• Papaver dubium
• Papaver orientale
• Papaver pavoninum
• Papaver pinnatifidum
• Papaver somniferum
• Papaver somniferum subsp. setigerum
• Stylophorum diphyllum
• Stylophorum lasiocarpum
• Xylopia parviflora

Cross-Links

• PubChem: 347379
• NPASS: NPC297670
• LOTUS: LTS0095715
• wikiData: Q104667276