Gnetol

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	47acf730-de96-447d-9732-bd1d99620868
Taxonomy	Phenylpropanoids and polyketides > Stilbenes
IUPAC Name	2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
SMILES (Canonical)	C1=CC(=C(C(=C1)O)C=CC2=CC(=CC(=C2)O)O)O
SMILES (Isomeric)	C1=CC(=C(C(=C1)O)/C=C/C2=CC(=CC(=C2)O)O)O
InChI	InChI=1S/C14H12O4/c15-10-6-9(7-11(16)8-10)4-5-12-13(17)2-1-3-14(12)18/h1-8,15-18H/b5-4+
InChI Key	DQULNTWGBBNZSC-SNAWJCMRSA-N
Popularity	16 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₂O₄
Molecular Weight	244.24 g/mol
Exact Mass	244.07355886 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	2.80
Atomic LogP (AlogP)	2.68
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

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86361-55-9

(E)-2-(3,5-Dihydroxystyryl)benzene-1,3-diol

2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

2-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-1,3-benzenediol

1,3-Benzenediol, 2-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-

SCHEMBL676425

SCHEMBL676426

MFCD12405548

AKOS015915204

2,3',5',6-Tetrahydroxy-trans-stilbene

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	+	0.9762	97.62%
Caco-2	+	0.7924	79.24%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6978	69.78%
OATP2B1 inhibitior	-	0.5705	57.05%
OATP1B1 inhibitior	+	0.9650	96.50%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.6974	69.74%
P-glycoprotein inhibitior	-	0.9021	90.21%
P-glycoprotein substrate	-	0.9869	98.69%
CYP3A4 substrate	-	0.6995	69.95%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.6927	69.27%
CYP3A4 inhibition	+	0.7134	71.34%
CYP2C9 inhibition	+	0.9190	91.90%
CYP2C19 inhibition	+	0.8449	84.49%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	+	0.9515	95.15%
CYP2C8 inhibition	+	0.4627	46.27%
CYP inhibitory promiscuity	+	0.9090	90.90%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7172	71.72%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9663	96.63%
Eye irritation	+	0.9855	98.55%
Skin irritation	+	0.6322	63.22%
Skin corrosion	-	0.7359	73.59%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7718	77.18%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5517	55.17%
skin sensitisation	+	0.8957	89.57%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5565	55.65%
Acute Oral Toxicity (c)	III	0.7754	77.54%
Estrogen receptor binding	+	0.9628	96.28%
Androgen receptor binding	+	0.7211	72.11%
Thyroid receptor binding	+	0.8736	87.36%
Glucocorticoid receptor binding	+	0.8642	86.42%
Aromatase binding	+	0.8524	85.24%
PPAR gamma	+	0.9495	94.95%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9874	98.74%

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	94.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.10%	91.49%
CHEMBL3194	P02766	Transthyretin	93.05%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.30%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.39%	96.12%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.44%	99.15%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.35%	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.