Obovatol

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	aab9c986-c99f-4343-b4ff-4d2c2dcf682e
Taxonomy	Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name	5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
SMILES (Canonical)	C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
SMILES (Isomeric)	C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
InChI	InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
InChI Key	OPGPFZQBCIAFLI-UHFFFAOYSA-N
Popularity	41 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₈O₃
Molecular Weight	282.30 g/mol
Exact Mass	282.125594432 g/mol
Topological Polar Surface Area (TPSA)	49.70 Å²
XlogP	4.90
Atomic LogP (AlogP)	4.35
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	6

Synonyms

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83864-78-2

obovator

5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol

H6SZX78NXA

1,2-Benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-

5-allyl-3-(4-allylphenoxy)benzene-1,2-diol

NSC 364150

NSC-364150

4',5-Diallyl-2,3-dihydroxybiphenyl ether

obvatol

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	+	0.9604	96.04%
Caco-2	-	0.6775	67.75%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7472	74.72%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5107	51.07%
P-glycoprotein inhibitior	-	0.7605	76.05%
P-glycoprotein substrate	-	0.9578	95.78%
CYP3A4 substrate	-	0.5738	57.38%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.3478	34.78%
CYP3A4 inhibition	-	0.5918	59.18%
CYP2C9 inhibition	+	0.6059	60.59%
CYP2C19 inhibition	+	0.6314	63.14%
CYP2D6 inhibition	-	0.8004	80.04%
CYP1A2 inhibition	+	0.7772	77.72%
CYP2C8 inhibition	+	0.8019	80.19%
CYP inhibitory promiscuity	+	0.8170	81.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7374	73.74%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9569	95.69%
Eye irritation	+	0.8119	81.19%
Skin irritation	-	0.5494	54.94%
Skin corrosion	-	0.7762	77.62%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	+	0.7721	77.21%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5197	51.97%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6885	68.85%
Acute Oral Toxicity (c)	III	0.8554	85.54%
Estrogen receptor binding	+	0.8595	85.95%
Androgen receptor binding	+	0.6453	64.53%
Thyroid receptor binding	+	0.5671	56.71%
Glucocorticoid receptor binding	+	0.7764	77.64%
Aromatase binding	+	0.8804	88.04%
PPAR gamma	+	0.9010	90.10%
Honey bee toxicity	-	0.8180	81.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	98.77%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.10%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	92.49%	91.49%
CHEMBL3194	P02766	Transthyretin	91.34%	90.71%
CHEMBL4208	P20618	Proteasome component C5	91.31%	90.00%
CHEMBL240	Q12809	HERG	91.03%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.14%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.85%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.75%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.47%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.19%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.94%	95.50%

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.

Cylindrolobus mucronatus

Euphorbia palustris

Euphorbia pithyusa

Farfugium japonicum