Paniculine

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	f9b32215-2e64-4c3a-a5ca-0a51485ea8ba
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name	11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
SMILES (Canonical)	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)CO
SMILES (Isomeric)	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)CO
InChI	InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(28,16(13)17(12)31-3)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3
InChI Key	DKODPYKVVJKLFU-UHFFFAOYSA-N
Popularity	17 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₉NO₇
Molecular Weight	453.60 g/mol
Exact Mass	453.27265258 g/mol
Topological Polar Surface Area (TPSA)	112.00 Å²
XlogP	-1.10
Atomic LogP (AlogP)	-0.38
H-Bond Acceptor	8
H-Bond Donor	4
Rotatable Bonds	5

Synonyms

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65967-20-6

Paniculine

11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol

Paniculine (Consolida)

Oprea1_135784

Oprea1_818531

BAS 01832198

Q15411016

Aconitane-1,7,8-triol, 20-ethyl-4-(hydroxymethyl)-6,14,16-trimethoxy-, (1alpha,6beta,14alpha,16beta)-

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	+	0.6595	65.95%
Caco-2	-	0.6993	69.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6712	67.12%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5412	54.12%
P-glycoprotein inhibitior	-	0.8776	87.76%
P-glycoprotein substrate	+	0.6184	61.84%
CYP3A4 substrate	+	0.6935	69.35%
CYP2C9 substrate	-	0.8182	81.82%
CYP2D6 substrate	+	0.3551	35.51%
CYP3A4 inhibition	-	0.8647	86.47%
CYP2C9 inhibition	-	0.8943	89.43%
CYP2C19 inhibition	-	0.9088	90.88%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.9285	92.85%
CYP2C8 inhibition	+	0.4785	47.85%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6286	62.86%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9300	93.00%
Ames mutagenesis	-	0.7012	70.12%
Human Ether-a-go-go-Related Gene inhibition	+	0.7538	75.38%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6514	65.14%
skin sensitisation	-	0.8598	85.98%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8675	86.75%
Acute Oral Toxicity (c)	III	0.4928	49.28%
Estrogen receptor binding	+	0.7265	72.65%
Androgen receptor binding	+	0.7285	72.85%
Thyroid receptor binding	+	0.6759	67.59%
Glucocorticoid receptor binding	-	0.4815	48.15%
Aromatase binding	+	0.6834	68.34%
PPAR gamma	+	0.6409	64.09%
Honey bee toxicity	-	0.7136	71.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.8508	85.08%

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%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.21%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.85%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.20%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL204	P00734	Thrombin	87.79%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.99%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.78%	85.14%
CHEMBL1871	P10275	Androgen Receptor	85.55%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.25%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.20%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.15%	91.03%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	84.71%	95.52%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.49%	96.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.09%	97.28%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.83%	92.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.93%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.23%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.27%	97.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.26%	97.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.93%	98.99%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.91%	92.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.58%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.36%	93.03%
CHEMBL2996	Q05655	Protein kinase C delta	80.23%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.09%	100.00%

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.

Delphinium schmalhausenii

Delphinium speciosum