Karnatakafuran B

Details

• Internal ID: ab272ec9-e511-463b-82ba-6285041e7a06
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 3,8-dimethyl-9-(3-methylbut-2-enyl)dibenzofuran-1,7-diol
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC3=C2C(=C(C(=C3)O)C)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC3=C2C(=C(C(=C3)O)C)CC=C(C)C)O
• InChI: InChI=1S/C19H20O3/c1-10(2)5-6-13-12(4)14(20)9-17-18(13)19-15(21)7-11(3)8-16(19)22-17/h5,7-9,20-21H,6H2,1-4H3
• InChI Key: OLWSAVIJDODJOF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.12
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3,8-dimethyl-9-(3-methylbut-2-enyl)dibenzofuran-1,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7819	78.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7119	71.19%
OATP2B1 inhibitior	+	0.5719	57.19%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4626	46.26%
P-glycoprotein inhibitior	-	0.7876	78.76%
P-glycoprotein substrate	-	0.8882	88.82%
CYP3A4 substrate	-	0.5469	54.69%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3752	37.52%
CYP3A4 inhibition	-	0.7234	72.34%
CYP2C9 inhibition	+	0.8929	89.29%
CYP2C19 inhibition	+	0.8947	89.47%
CYP2D6 inhibition	-	0.6495	64.95%
CYP1A2 inhibition	+	0.9491	94.91%
CYP2C8 inhibition	-	0.7281	72.81%
CYP inhibitory promiscuity	+	0.9860	98.60%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9408	94.08%
Carcinogenicity (trinary)	Non-required	0.4251	42.51%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.7005	70.05%
Skin irritation	-	0.7089	70.89%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6095	60.95%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8354	83.54%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.8424	84.24%
Androgen receptor binding	+	0.7689	76.89%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.9128	91.28%
Aromatase binding	+	0.6733	67.33%
PPAR gamma	+	0.8506	85.06%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	97.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.83%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.80%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.13%	91.38%
CHEMBL1951	P21397	Monoamine oxidase A	84.83%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.04%	95.56%
CHEMBL3194	P02766	Transthyretin	81.54%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.98%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11243414
• LOTUS: LTS0213903
• wikiData: Q77510670