Corycavamine

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	fc236d62-f292-49a2-839e-a05d44c85789
Taxonomy	Alkaloids and derivatives > Protopine alkaloids
IUPAC Name	(2R)-2,15-dimethyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
SMILES (Canonical)	CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5
SMILES (Isomeric)	C[C@@H]1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5
InChI	InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1
InChI Key	WOLWLEQYUFDNTA-GFCCVEGCSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₁NO₅
Molecular Weight	367.40 g/mol
Exact Mass	367.14197277 g/mol
Topological Polar Surface Area (TPSA)	57.20 Å²
XlogP	3.40
Atomic LogP (AlogP)	3.12
H-Bond Acceptor	6
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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(+)-Corycavine

521-85-7

UNII-F2299RAQ6Y

F2299RAQ6Y

( )-Corycavine

(2R)-2,15-dimethyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

Bis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-13(5H)-one, 4,6,7,14-tetrahydro-5,14-dimethyl-, (R)-

C21H21NO5

CORYCAVAMINE [MI]

CORYCAVINE, (+)-

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	+	0.9637	96.37%
Caco-2	+	0.8382	83.82%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5685	56.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8084	80.84%
P-glycoprotein inhibitior	+	0.6392	63.92%
P-glycoprotein substrate	-	0.6617	66.17%
CYP3A4 substrate	+	0.5915	59.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6610	66.10%
CYP3A4 inhibition	+	0.6111	61.11%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	+	0.7156	71.56%
CYP2D6 inhibition	+	0.8746	87.46%
CYP1A2 inhibition	+	0.6942	69.42%
CYP2C8 inhibition	-	0.9270	92.70%
CYP inhibitory promiscuity	-	0.7294	72.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5775	57.75%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9701	97.01%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6530	65.30%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8479	84.79%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4945	49.45%
Acute Oral Toxicity (c)	III	0.6630	66.30%
Estrogen receptor binding	+	0.6228	62.28%
Androgen receptor binding	+	0.6285	62.85%
Thyroid receptor binding	-	0.6485	64.85%
Glucocorticoid receptor binding	+	0.7298	72.98%
Aromatase binding	-	0.5126	51.26%
PPAR gamma	+	0.6895	68.95%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9741	97.41%

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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.84%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.68%	96.77%
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.10%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.67%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	91.77%	91.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.84%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.42%	100.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	90.29%	81.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.26%	94.80%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.98%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.26%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.65%	89.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.16%	90.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.14%	93.65%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.99%	82.67%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.56%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.32%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.58%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.58%	96.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.16%	93.99%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.77%	100.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.50%	83.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.14%	85.14%

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.

Eremophila oppositifolia

Ixeris repens

Taxillus sutchuenensis var. duclouxii