Diorcinol H

Details

• Internal ID: cba72ae2-8b11-4cb9-85d3-155b536394c7
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 4-methoxy-1,9-dimethyldibenzofuran-3,7-diol
• SMILES (Canonical): CC1=CC(=CC2=C1C3=C(O2)C(=C(C=C3C)O)OC)O
• SMILES (Isomeric): CC1=CC(=CC2=C1C3=C(O2)C(=C(C=C3C)O)OC)O
• InChI: InChI=1S/C15H14O4/c1-7-4-9(16)6-11-12(7)13-8(2)5-10(17)14(18-3)15(13)19-11/h4-6,16-17H,1-3H3
• InChI Key: IXMMYLSJYWMFLG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• RefChem:134534
• 4-methoxy-1,9-dimethyldibenzofuran-3,7-diol
• CHEBI:215978
• 4-methoxy-1,9-dimethyldibenzouran-3,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.6122	61.22%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	0.7221	72.21%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5329	53.29%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.9041	90.41%
CYP3A4 substrate	-	0.5584	55.84%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.7431	74.31%
CYP2C9 inhibition	-	0.6461	64.61%
CYP2C19 inhibition	+	0.6912	69.12%
CYP2D6 inhibition	-	0.6480	64.80%
CYP1A2 inhibition	+	0.9452	94.52%
CYP2C8 inhibition	+	0.5476	54.76%
CYP inhibitory promiscuity	+	0.8681	86.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Non-required	0.3412	34.12%
Eye corrosion	-	0.9859	98.59%
Eye irritation	+	0.7912	79.12%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4731	47.31%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8449	84.49%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7673	76.73%
Acute Oral Toxicity (c)	II	0.4557	45.57%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	+	0.5480	54.80%
Thyroid receptor binding	+	0.5623	56.23%
Glucocorticoid receptor binding	+	0.7649	76.49%
Aromatase binding	+	0.5626	56.26%
PPAR gamma	+	0.7586	75.86%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9273	92.73%

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	97.47%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.64%	94.00%
CHEMBL3194	P02766	Transthyretin	88.91%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.77%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.23%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.14%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.78%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.67%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.38%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.15%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.23%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587338
• LOTUS: LTS0203982
• wikiData: Q77563639