Davanafuran

Details

• Internal ID: e9499b78-1988-41bf-8bf2-c3d47d32f01d
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-[(1S)-1-[(5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]furan
• SMILES (Canonical): CC(C1CCC(O1)(C)C=C)C2=CC=CO2
• SMILES (Isomeric): C[C@@H](C1CC[C@](O1)(C)C=C)C2=CC=CO2
• InChI: InChI=1S/C13H18O2/c1-4-13(3)8-7-12(15-13)10(2)11-6-5-9-14-11/h4-6,9-10,12H,1,7-8H2,2-3H3/t10-,12?,13+/m1/s1
• InChI Key: WBNXESGNGNWXSU-VBUNGHGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• cis-Davanafuran
• WBNXESGNGNWXSU-VBUNGHGYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7062	70.62%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3498	34.98%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9476	94.76%
P-glycoprotein inhibitior	-	0.9622	96.22%
P-glycoprotein substrate	-	0.8782	87.82%
CYP3A4 substrate	+	0.5293	52.93%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7107	71.07%
CYP3A4 inhibition	-	0.8561	85.61%
CYP2C9 inhibition	-	0.8356	83.56%
CYP2C19 inhibition	-	0.6500	65.00%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	+	0.5247	52.47%
CYP2C8 inhibition	-	0.7775	77.75%
CYP inhibitory promiscuity	-	0.7561	75.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.4343	43.43%
Eye corrosion	-	0.7958	79.58%
Eye irritation	-	0.8799	87.99%
Skin irritation	+	0.5370	53.70%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7507	75.07%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5482	54.82%
skin sensitisation	+	0.6350	63.50%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7319	73.19%
Nephrotoxicity	+	0.5486	54.86%
Acute Oral Toxicity (c)	III	0.7150	71.50%
Estrogen receptor binding	-	0.5692	56.92%
Androgen receptor binding	-	0.6677	66.77%
Thyroid receptor binding	-	0.7489	74.89%
Glucocorticoid receptor binding	-	0.6110	61.10%
Aromatase binding	-	0.5921	59.21%
PPAR gamma	-	0.7469	74.69%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7180	71.80%

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	95.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.42%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.10%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.08%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.26%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.20%	93.99%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.14%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.74%	91.49%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.11%	97.25%

Plants that contains it

• Artemisia pallens

Cross-Links

• PubChem: 6427516
• LOTUS: LTS0065627
• wikiData: Q105300865