Pleiocarpamine

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	73630ea2-91cd-44b6-9f3f-8b2329defbfd
Taxonomy	Alkaloids and derivatives > Pleiocarpaman alkaloids
IUPAC Name	methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
SMILES (Canonical)	CC=C1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
SMILES (Isomeric)	C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC
InChI	InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1
InChI Key	NTMOAQDHNZYZMZ-QWCNWJGKSA-N
Popularity	14 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂N₂O₂
Molecular Weight	322.40 g/mol
Exact Mass	322.168127949 g/mol
Topological Polar Surface Area (TPSA)	34.50 Å²
XlogP	2.50
Atomic LogP (AlogP)	3.23
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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6393-66-4

4J3PV95ANL

UNII-4J3PV95ANL

PLEOCARPAMINE

NSC 374523

NSC-374523

(16S,19E)-17-methoxy-17-oxo-19,20-didehydro-1,16-cyclocorynan

methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate

(+)-PLEIOCARPAMINE

CHEMBL3338254

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	+	0.9864	98.64%
Caco-2	+	0.9272	92.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6434	64.34%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.5651	56.51%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	+	0.6971	69.71%
P-glycoprotein inhibitior	+	0.6189	61.89%
P-glycoprotein substrate	-	0.5138	51.38%
CYP3A4 substrate	+	0.6887	68.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6619	66.19%
CYP3A4 inhibition	+	0.5722	57.22%
CYP2C9 inhibition	-	0.6220	62.20%
CYP2C19 inhibition	-	0.8357	83.57%
CYP2D6 inhibition	+	0.7877	78.77%
CYP1A2 inhibition	-	0.5757	57.57%
CYP2C8 inhibition	+	0.6633	66.33%
CYP inhibitory promiscuity	+	0.6895	68.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7356	73.56%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9954	99.54%
Skin irritation	-	0.7352	73.52%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7514	75.14%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8567	85.67%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.6411	64.11%
Estrogen receptor binding	-	0.7425	74.25%
Androgen receptor binding	+	0.5972	59.72%
Thyroid receptor binding	-	0.5134	51.34%
Glucocorticoid receptor binding	+	0.7574	75.74%
Aromatase binding	-	0.6547	65.47%
PPAR gamma	-	0.5908	59.08%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9218	92.18%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.04%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.75%	91.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.67%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL5028	O14672	ADAM10	84.99%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.78%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	80.60%	95.00%

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.

Alstonia angustifolia