Davana ether

Details

• Internal ID: f0afc2ff-3d64-4f46-847f-2d458ab52a58
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (5E)-5-[1-(5-ethenyl-5-methyloxolan-2-yl)ethylidene]-2,2-dimethylfuran
• SMILES (Canonical): CC(=C1C=CC(O1)(C)C)C2CCC(O2)(C)C=C
• SMILES (Isomeric): C/C(=C\1/C=CC(O1)(C)C)/C2CCC(O2)(C)C=C
• InChI: InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3/b12-11+
• InChI Key: ZFMNPTVNDZBEHA-VAWYXSNFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• ZFMNPTVNDZBEHA-VAWYXSNFSA-N
• 35470-57-6
• Q67879823
• 5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran
• 5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7174	71.74%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3287	32.87%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9054	90.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9075	90.75%
P-glycoprotein inhibitior	-	0.9145	91.45%
P-glycoprotein substrate	-	0.8386	83.86%
CYP3A4 substrate	+	0.5724	57.24%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.7442	74.42%
CYP2C19 inhibition	-	0.6174	61.74%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.5077	50.77%
CYP2C8 inhibition	+	0.4700	47.00%
CYP inhibitory promiscuity	-	0.6845	68.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.4576	45.76%
Eye corrosion	-	0.8788	87.88%
Eye irritation	-	0.6592	65.92%
Skin irritation	+	0.5712	57.12%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7714	77.14%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6055	60.55%
skin sensitisation	+	0.7249	72.49%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.6911	69.11%
Estrogen receptor binding	-	0.6577	65.77%
Androgen receptor binding	-	0.8001	80.01%
Thyroid receptor binding	+	0.5222	52.22%
Glucocorticoid receptor binding	-	0.6161	61.61%
Aromatase binding	-	0.7828	78.28%
PPAR gamma	-	0.6835	68.35%
Honey bee toxicity	-	0.8010	80.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.6571	65.71%

Targets

Proven Targets:

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	97.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.59%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.17%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.12%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.42%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.33%	97.25%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 5370105
• NPASS: NPC283388
• LOTUS: LTS0157757
• wikiData: Q67879823