Virolane

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	e5855a5b-7b06-48b4-818a-072e76d1526c
Taxonomy	Benzenoids > Phenols > Methoxyphenols
IUPAC Name	2-[3-(1,3-benzodioxol-5-yl)propyl]-5-methoxyphenol
SMILES (Canonical)	COC1=CC(=C(C=C1)CCCC2=CC3=C(C=C2)OCO3)O
SMILES (Isomeric)	COC1=CC(=C(C=C1)CCCC2=CC3=C(C=C2)OCO3)O
InChI	InChI=1S/C17H18O4/c1-19-14-7-6-13(15(18)10-14)4-2-3-12-5-8-16-17(9-12)21-11-20-16/h5-10,18H,2-4,11H2,1H3
InChI Key	NJMMBJPOBWRSGZ-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₈O₄
Molecular Weight	286.32 g/mol
Exact Mass	286.12050905 g/mol
Topological Polar Surface Area (TPSA)	47.90 Å²
XlogP	4.10
Atomic LogP (AlogP)	3.30
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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CHEMBL4086047

2-[3-(1,3-benzodioxol-5-yl)propyl]-5-methoxyphenol

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	+	0.9572	95.72%
Caco-2	+	0.9066	90.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8081	80.81%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7179	71.79%
P-glycoprotein inhibitior	-	0.5300	53.00%
P-glycoprotein substrate	-	0.8068	80.68%
CYP3A4 substrate	+	0.5161	51.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4540	45.40%
CYP3A4 inhibition	+	0.6945	69.45%
CYP2C9 inhibition	+	0.8828	88.28%
CYP2C19 inhibition	+	0.8514	85.14%
CYP2D6 inhibition	+	0.5525	55.25%
CYP1A2 inhibition	+	0.7606	76.06%
CYP2C8 inhibition	+	0.5189	51.89%
CYP inhibitory promiscuity	+	0.8260	82.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.3660	36.60%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.6938	69.38%
Skin irritation	-	0.7317	73.17%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4069	40.69%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8037	80.37%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7221	72.21%
Acute Oral Toxicity (c)	III	0.5864	58.64%
Estrogen receptor binding	+	0.8814	88.14%
Androgen receptor binding	+	0.8493	84.93%
Thyroid receptor binding	+	0.6765	67.65%
Glucocorticoid receptor binding	-	0.5558	55.58%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	+	0.6113	61.13%
Honey bee toxicity	-	0.9139	91.39%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8752	87.52%

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	99.14%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.93%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	96.88%	92.51%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.78%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.65%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.08%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.59%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.98%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.75%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.62%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.43%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.08%	95.93%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.75%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL2535	P11166	Glucose transporter	84.18%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.17%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.42%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.39%	99.15%

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.