3-Hydroxyterphenyllin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	40275328-3fa8-4d54-b3d0-54aee001195d
Taxonomy	Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
IUPAC Name	4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol
SMILES (Canonical)	COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O
SMILES (Isomeric)	COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O
InChI	InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3
InChI Key	YLSPFNUVVOKJDF-UHFFFAOYSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₈O₆
Molecular Weight	354.40 g/mol
Exact Mass	354.11033829 g/mol
Topological Polar Surface Area (TPSA)	99.40 Å²
XlogP	3.70
Atomic LogP (AlogP)	3.86
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	4

Synonyms

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66163-76-6

CHEBI:67536

3',6'-Dimethoxy-(1,1':4',1''-terphenyl)-2',3,4,4''-tetrol

UNII-VEZ2NX1645

VEZ2NX1645

CHEMBL1795465

NSC-299113

[1,1':4',1''-Terphenyl]-2',3,4,4''-tetrol,3',6'-dimethoxy-

3',6'-dimethoxy-[1,1':4',1''-terphenyl]-2',3,4,4''-tetrol

[1,1':4',1''-Terphenyl]-2',3,4,4''-tetrol, 3',6'-dimethoxy-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8800	88.00%
OATP2B1 inhibitior	-	0.5596	55.96%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8613	86.13%
P-glycoprotein inhibitior	-	0.5667	56.67%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7864	78.64%
CYP2D6 substrate	+	0.3759	37.59%
CYP3A4 inhibition	-	0.8719	87.19%
CYP2C9 inhibition	-	0.7091	70.91%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	+	0.7162	71.62%
CYP2C8 inhibition	+	0.9204	92.04%
CYP inhibitory promiscuity	+	0.5987	59.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5394	53.94%
Eye corrosion	-	0.9714	97.14%
Eye irritation	+	0.7730	77.30%
Skin irritation	-	0.6959	69.59%
Skin corrosion	-	0.8407	84.07%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7962	79.62%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7257	72.57%
Acute Oral Toxicity (c)	III	0.7080	70.80%
Estrogen receptor binding	+	0.9107	91.07%
Androgen receptor binding	+	0.8201	82.01%
Thyroid receptor binding	+	0.8170	81.70%
Glucocorticoid receptor binding	+	0.8811	88.11%
Aromatase binding	+	0.8238	82.38%
PPAR gamma	+	0.8012	80.12%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.9665	96.65%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.84%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.73%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.66%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.17%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.02%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.19%	94.00%
CHEMBL3194	P02766	Transthyretin	87.44%	90.71%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	86.68%	89.32%
CHEMBL3438	Q05513	Protein kinase C zeta	86.31%	88.48%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.29%	95.64%
CHEMBL4208	P20618	Proteasome component C5	84.84%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.06%	95.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.61%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.79%	91.71%
CHEMBL2535	P11166	Glucose transporter	81.80%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	81.32%	93.31%
CHEMBL1255126	O15151	Protein Mdm4	80.50%	90.20%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acrostichum aureum

Anthocleista procera

Crepidiastrum denticulatum subsp. denticulatum

Pseudognaphalium oligandrum

Sideritis hirsuta

Wulfenia orientalis