Menisporphine

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	681c8936-b70d-4305-805d-98af903ec6bf
Taxonomy	Alkaloids and derivatives > Isoaporphines > Oxoisoaporphines
IUPAC Name	5,10,11-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILES (Canonical)	COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC
SMILES (Isomeric)	COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC
InChI	InChI=1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)18(21)16-15-10(6-7-20-17(12)15)8-14(23-2)19(16)24-3/h4-9H,1-3H3
InChI Key	LHRMNRPHVHDOJH-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₁₅NO₄
Molecular Weight	321.30 g/mol
Exact Mass	321.10010796 g/mol
Topological Polar Surface Area (TPSA)	57.60 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.47
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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83287-02-9

CCRIS 3818

BRN 5111080

7H-Dibenzo(de,h)quinolin-7-one, 5,6,9-trimethoxy-

5,10,11-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

DTXSID20232245

HY-N11032

AKOS040734278

LS-61247

CS-0638263

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	+	0.9942	99.42%
Caco-2	+	0.8829	88.29%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4950	49.50%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7270	72.70%
P-glycoprotein inhibitior	-	0.4434	44.34%
P-glycoprotein substrate	-	0.8217	82.17%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7598	75.98%
CYP3A4 inhibition	+	0.6559	65.59%
CYP2C9 inhibition	-	0.9759	97.59%
CYP2C19 inhibition	+	0.5760	57.60%
CYP2D6 inhibition	-	0.7994	79.94%
CYP1A2 inhibition	+	0.9458	94.58%
CYP2C8 inhibition	+	0.7079	70.79%
CYP inhibitory promiscuity	+	0.6656	66.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.6034	60.34%
Skin irritation	-	0.8222	82.22%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	+	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4826	48.26%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.9523	95.23%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6463	64.63%
Acute Oral Toxicity (c)	II	0.6590	65.90%
Estrogen receptor binding	+	0.9430	94.30%
Androgen receptor binding	+	0.7121	71.21%
Thyroid receptor binding	+	0.8821	88.21%
Glucocorticoid receptor binding	+	0.9277	92.77%
Aromatase binding	+	0.8168	81.68%
PPAR gamma	+	0.7833	78.33%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.4296	42.96%

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.44%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.44%	91.49%
CHEMBL5747	Q92793	CREB-binding protein	94.82%	95.12%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	93.03%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	92.73%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.79%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.54%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.29%	94.42%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.28%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.45%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.92%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.84%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.62%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.40%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.13%	96.00%
CHEMBL2056	P21728	Dopamine D1 receptor	82.38%	91.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.28%	96.47%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.12%	97.53%

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.

Corydalis decumbens

Menispermum dauricum

Nandina domestica

Phellodendron amurense

Sinomenium acutum

Stephania tetrandra