Isocorydine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c37a2658-6d51-4ada-b226-786dac93f7fc
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
SMILES (Canonical)	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
SMILES (Isomeric)	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
InChI	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
InChI Key	QELDJEKNFOQJOY-ZDUSSCGKSA-N
Popularity	60 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₃NO₄
Molecular Weight	341.40 g/mol
Exact Mass	341.16270821 g/mol
Topological Polar Surface Area (TPSA)	51.20 Å²
XlogP	2.60
Atomic LogP (AlogP)	3.17
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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475-67-2

(+)-Isocorydine

Artabotrin

Luteanin

Uzokoridin

Artabotrine

(+)-isocorynoline

d-Isocorydine

L-(+)-Isocorydine

S-(+)-Isocorydine

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8819	88.19%
Caco-2	+	0.9023	90.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5850	58.50%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6201	62.01%
P-glycoprotein inhibitior	-	0.8967	89.67%
P-glycoprotein substrate	-	0.6468	64.68%
CYP3A4 substrate	+	0.6321	63.21%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8432	84.32%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	+	0.8238	82.38%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.6773	67.73%
CYP inhibitory promiscuity	-	0.9392	93.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7108	71.08%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9538	95.38%
Skin irritation	-	0.7431	74.31%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7517	75.17%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9000	90.00%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9343	93.43%
Acute Oral Toxicity (c)	III	0.7730	77.30%
Estrogen receptor binding	+	0.5498	54.98%
Androgen receptor binding	+	0.5369	53.69%
Thyroid receptor binding	+	0.5911	59.11%
Glucocorticoid receptor binding	+	0.8173	81.73%
Aromatase binding	+	0.5324	53.24%
PPAR gamma	+	0.6257	62.57%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8882	88.82%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3356	P05177	Cytochrome P450 1A2	10000 nM	AC50	via CMAUP
CHEMBL3397	P11712	Cytochrome P450 2C9	12589.3 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	25118.9 nM 25118.9 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	39810.7 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 nM 12589.3 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	97.86%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	95.09%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.09%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	93.39%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.32%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.56%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.38%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL261	P00915	Carbonic anhydrase I	86.77%	96.76%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL3438	Q05513	Protein kinase C zeta	86.46%	88.48%
CHEMBL4208	P20618	Proteasome component C5	85.67%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.33%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.27%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.00%	91.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.39%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.39%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aiouea tonduzii

Alstonia angustiloba

Amphiachyris dracunculoides

Aristolochia lagesiana

Aristolochia pubescens