Rbppubayvvzzfe-uhfffaoysa-

Details

• Internal ID: 6e0f507a-2b10-478d-82a0-dc1ca7a6cff6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2-(2-hydroxyphenyl)-3-methoxy-5-phenylbenzene-1,4-diol
• SMILES (Canonical): COC1=C(C(=CC(=C1C2=CC=CC=C2O)O)C3=CC=CC=C3)O
• SMILES (Isomeric): COC1=C(C(=CC(=C1C2=CC=CC=C2O)O)C3=CC=CC=C3)O
• InChI: InChI=1S/C19H16O4/c1-23-19-17(13-9-5-6-10-15(13)20)16(21)11-14(18(19)22)12-7-3-2-4-8-12/h2-11,20-22H,1H3
• InChI Key: RBPPUBAYVVZZFE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₄
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.10485899 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• RBPPUBAYVVZZFE-UHFFFAOYSA-
• InChI=1/C19H16O4/c1-23-19-17(13-9-5-6-10-15(13)20)16(21)11-14(18(19)22)12-7-3-2-4-8-12/h2-11,20-22H,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.7120	71.20%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8796	87.96%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6164	61.64%
P-glycoprotein inhibitior	-	0.6178	61.78%
P-glycoprotein substrate	-	0.9064	90.64%
CYP3A4 substrate	-	0.5586	55.86%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	+	0.6471	64.71%
CYP2C19 inhibition	+	0.7993	79.93%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.7429	74.29%
CYP2C8 inhibition	+	0.7472	74.72%
CYP inhibitory promiscuity	+	0.7707	77.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.5084	50.84%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.9313	93.13%
Skin irritation	-	0.6085	60.85%
Skin corrosion	-	0.8520	85.20%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8551	85.51%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6345	63.45%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.9210	92.10%
Androgen receptor binding	+	0.6069	60.69%
Thyroid receptor binding	+	0.7877	78.77%
Glucocorticoid receptor binding	+	0.8075	80.75%
Aromatase binding	+	0.8090	80.90%
PPAR gamma	+	0.7258	72.58%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	97.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.05%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.21%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.69%	95.50%
CHEMBL2056	P21728	Dopamine D1 receptor	81.95%	91.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.12%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11558611
• LOTUS: LTS0253596
• wikiData: Q105233251