Nothoapiole

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	25a9221b-a293-467f-846b-d12336f75961
Taxonomy	Organoheterocyclic compounds > Benzodioxoles
IUPAC Name	4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3
InChI Key	IWGPXDGGZYMDJF-UHFFFAOYSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₆O₅
Molecular Weight	252.26 g/mol
Exact Mass	252.09977361 g/mol
Topological Polar Surface Area (TPSA)	46.20 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.17
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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Radiatinin

22934-74-3

U5MRY34GEB

4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole

1,3-Benzodioxole, 4,5,7-trimethoxy-6-(2-propenyl)-

DTXSID30945617

RefChem:166806

DTXCID001373929

UNII-U5MRY34GEB

orb2814836

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	+	0.9845	98.45%
Caco-2	+	0.7114	71.14%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5628	56.28%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5927	59.27%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.9494	94.94%
CYP3A4 substrate	-	0.6209	62.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4419	44.19%
CYP3A4 inhibition	+	0.8556	85.56%
CYP2C9 inhibition	-	0.5099	50.99%
CYP2C19 inhibition	+	0.7378	73.78%
CYP2D6 inhibition	-	0.6517	65.17%
CYP1A2 inhibition	+	0.6122	61.22%
CYP2C8 inhibition	-	0.8664	86.64%
CYP inhibitory promiscuity	+	0.9101	91.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Non-required	0.4274	42.74%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.8650	86.50%
Skin irritation	-	0.7482	74.82%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6474	64.74%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.6619	66.19%
skin sensitisation	+	0.5371	53.71%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4660	46.60%
Acute Oral Toxicity (c)	III	0.5526	55.26%
Estrogen receptor binding	-	0.6181	61.81%
Androgen receptor binding	-	0.5650	56.50%
Thyroid receptor binding	-	0.5710	57.10%
Glucocorticoid receptor binding	-	0.7861	78.61%
Aromatase binding	-	0.7761	77.61%
PPAR gamma	-	0.6159	61.59%
Honey bee toxicity	-	0.8467	84.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9592	95.92%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.95%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.55%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.55%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.09%	96.00%

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.

Alocasia macrorrhizos

Perideridia gairdneri subsp. borealis

Perilla frutescens

Pimpinella serbica

Zeravschania pauciradiata