Nordentatin

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	a3dff66e-7c2e-45ef-8d47-c154daf5e7d9
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
IUPAC Name	5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one
SMILES (Canonical)	CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
SMILES (Isomeric)	CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
InChI	InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3
InChI Key	FREXEHTVBRSRGJ-UHFFFAOYSA-N
Popularity	14 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₀O₄
Molecular Weight	312.40 g/mol
Exact Mass	312.13615911 g/mol
Topological Polar Surface Area (TPSA)	55.80 Å²
XlogP	4.40
Atomic LogP (AlogP)	4.15
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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17820-07-4

5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one

CHEMBL509649

DTXSID10170440

AKOS040735544

2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl-

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	+	0.9828	98.28%
Caco-2	+	0.5613	56.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7164	71.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6466	64.66%
P-glycoprotein inhibitior	-	0.5068	50.68%
P-glycoprotein substrate	-	0.7066	70.66%
CYP3A4 substrate	+	0.5912	59.12%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	+	0.5073	50.73%
CYP2C9 inhibition	-	0.6613	66.13%
CYP2C19 inhibition	-	0.7039	70.39%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.6697	66.97%
CYP2C8 inhibition	+	0.4440	44.40%
CYP inhibitory promiscuity	-	0.7759	77.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.4727	47.27%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.6665	66.65%
Skin irritation	-	0.6491	64.91%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5593	55.93%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.7676	76.76%
skin sensitisation	-	0.7153	71.53%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7269	72.69%
Acute Oral Toxicity (c)	III	0.4676	46.76%
Estrogen receptor binding	+	0.9534	95.34%
Androgen receptor binding	+	0.6154	61.54%
Thyroid receptor binding	+	0.7550	75.50%
Glucocorticoid receptor binding	+	0.8938	89.38%
Aromatase binding	+	0.9011	90.11%
PPAR gamma	+	0.8346	83.46%
Honey bee toxicity	-	0.7864	78.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9943	99.43%

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	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.35%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.84%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.55%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.89%	89.34%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.26%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Paramignya monophylla