Cocculidine

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	c6b06437-9ab1-492e-8038-2751c4f71ab2
Taxonomy	Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
IUPAC Name	(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
SMILES (Canonical)	COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)OC
SMILES (Isomeric)	CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)OC
InChI	InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-5,11,16H,6-10,12H2,1-2H3/t16-,18-/m0/s1
InChI Key	ZJIQUKCYEXAGJX-WMZOPIPTSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₃NO₂
Molecular Weight	285.40 g/mol
Exact Mass	285.172878976 g/mol
Topological Polar Surface Area (TPSA)	21.70 Å²
XlogP	2.30
Atomic LogP (AlogP)	2.89
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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Cocculitine

27675-40-7

Erythrinan, 1,6-didehydro-3,15-dimethoxy-, (3beta)-

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	+	0.9959	99.59%
Caco-2	+	0.9416	94.16%
Blood Brain Barrier	+	0.9237	92.37%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.6850	68.50%
P-glycoprotein inhibitior	-	0.7610	76.10%
P-glycoprotein substrate	-	0.6224	62.24%
CYP3A4 substrate	+	0.6168	61.68%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	+	0.7594	75.94%
CYP3A4 inhibition	-	0.7125	71.25%
CYP2C9 inhibition	-	0.8433	84.33%
CYP2C19 inhibition	-	0.7980	79.80%
CYP2D6 inhibition	+	0.7717	77.17%
CYP1A2 inhibition	-	0.7830	78.30%
CYP2C8 inhibition	-	0.7979	79.79%
CYP inhibitory promiscuity	-	0.6459	64.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9292	92.92%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8364	83.64%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5415	54.15%
skin sensitisation	-	0.8041	80.41%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7774	77.74%
Acute Oral Toxicity (c)	II	0.4856	48.56%
Estrogen receptor binding	+	0.6685	66.85%
Androgen receptor binding	+	0.6942	69.42%
Thyroid receptor binding	+	0.5206	52.06%
Glucocorticoid receptor binding	-	0.5676	56.76%
Aromatase binding	-	0.5538	55.38%
PPAR gamma	-	0.6713	67.13%
Honey bee toxicity	-	0.8670	86.70%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.7144	71.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.97%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.50%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.47%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.49%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.84%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.98%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.86%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.07%	92.94%
CHEMBL1907	P15144	Aminopeptidase N	84.51%	93.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.86%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	82.88%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.15%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	80.58%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%

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.