Garcibiphenyl C

Details

• Internal ID: 6f382242-0970-4fc2-bcbe-d36e99ce0d8b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 4-(4-hydroxyphenyl)-2,6-dimethoxyphenol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2=CC=C(C=C2)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=CC=C(C=C2)O
• InChI: InChI=1S/C14H14O4/c1-17-12-7-10(8-13(18-2)14(12)16)9-3-5-11(15)6-4-9/h3-8,15-16H,1-2H3
• InChI Key: KMMVLPSUFLSVAH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 4-(4-hydroxyphenyl)-2,6-dimethoxy-phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.8435	84.35%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8904	89.04%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6418	64.18%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.8967	89.67%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.8427	84.27%
CYP2C9 inhibition	-	0.5436	54.36%
CYP2C19 inhibition	+	0.8018	80.18%
CYP2D6 inhibition	-	0.8904	89.04%
CYP1A2 inhibition	+	0.7255	72.55%
CYP2C8 inhibition	+	0.8636	86.36%
CYP inhibitory promiscuity	+	0.7637	76.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5724	57.24%
Eye corrosion	-	0.9680	96.80%
Eye irritation	+	0.9539	95.39%
Skin irritation	-	0.7050	70.50%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6102	61.02%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6305	63.05%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.6977	69.77%
Androgen receptor binding	+	0.8249	82.49%
Thyroid receptor binding	+	0.7109	71.09%
Glucocorticoid receptor binding	+	0.6023	60.23%
Aromatase binding	+	0.7212	72.12%
PPAR gamma	-	0.5595	55.95%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7151	71.51%
Fish aquatic toxicity	+	0.9601	96.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	89.97%	98.35%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.02%	94.00%
CHEMBL3438	Q05513	Protein kinase C zeta	87.03%	88.48%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.03%	98.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.52%	89.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.67%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	81.79%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.50%	85.14%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.21%	97.03%

Plants that contains it

• Garcinia linii
• Podophyllum peltatum

Cross-Links

• PubChem: 134817091
• LOTUS: LTS0049370
• wikiData: Q105169616