Coccuvine

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	9cb34644-358a-45ef-89bd-3217db339ad1
Taxonomy	Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
IUPAC Name	(2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
SMILES (Canonical)	COC1CC23C(=CCN2CCC4=C3C=C(C=C4)O)C=C1
SMILES (Isomeric)	CO[C@@H]1C[C@@]23C(=CCN2CCC4=C3C=C(C=C4)O)C=C1
InChI	InChI=1S/C17H19NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,7,10,15,19H,6,8-9,11H2,1H3/t15-,17-/m0/s1
InChI Key	JOSCYUYFHFXDCA-RDJZCZTQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₉NO₂
Molecular Weight	269.34 g/mol
Exact Mass	269.141578849 g/mol
Topological Polar Surface Area (TPSA)	32.70 Å²
XlogP	1.80
Atomic LogP (AlogP)	2.36
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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61445-80-5

(2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol

Erythrinan-15-ol, 1,2,6,7-tetradehydro-3-methoxy-, (3beta)-

DTXSID10210390

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	+	0.9958	99.58%
Caco-2	+	0.9137	91.37%
Blood Brain Barrier	+	0.9304	93.04%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7563	75.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.7562	75.62%
P-glycoprotein inhibitior	-	0.7778	77.78%
P-glycoprotein substrate	+	0.5681	56.81%
CYP3A4 substrate	+	0.6156	61.56%
CYP2C9 substrate	+	0.5901	59.01%
CYP2D6 substrate	+	0.5920	59.20%
CYP3A4 inhibition	-	0.7489	74.89%
CYP2C9 inhibition	-	0.8431	84.31%
CYP2C19 inhibition	-	0.7776	77.76%
CYP2D6 inhibition	+	0.7166	71.66%
CYP1A2 inhibition	-	0.7805	78.05%
CYP2C8 inhibition	-	0.6338	63.38%
CYP inhibitory promiscuity	-	0.7007	70.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9204	92.04%
Skin irritation	-	0.7365	73.65%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4038	40.38%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.8097	80.97%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7802	78.02%
Acute Oral Toxicity (c)	III	0.4539	45.39%
Estrogen receptor binding	+	0.6934	69.34%
Androgen receptor binding	+	0.6813	68.13%
Thyroid receptor binding	+	0.5923	59.23%
Glucocorticoid receptor binding	+	0.5842	58.42%
Aromatase binding	-	0.5382	53.82%
PPAR gamma	+	0.5450	54.50%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.3996	39.96%

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	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.52%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.28%	92.94%
CHEMBL4208	P20618	Proteasome component C5	90.54%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.42%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.29%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	82.18%	95.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.28%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%
CHEMBL2535	P11166	Glucose transporter	80.00%	98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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