Terrestrol H

Details

• Internal ID: 7c0c1782-4b97-4fd1-ba7f-8b26994524e0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-[(2,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,4-diol
• SMILES (Canonical): COCC1=C(C=C(C(=C1)O)CC2=C(C=CC(=C2)O)O)O
• SMILES (Isomeric): COCC1=C(C=C(C(=C1)O)CC2=C(C=CC(=C2)O)O)O
• InChI: InChI=1S/C15H16O5/c1-20-8-11-7-14(18)10(6-15(11)19)4-9-5-12(16)2-3-13(9)17/h2-3,5-7,16-19H,4,8H2,1H3
• InChI Key: MFQGMLGUVGXVOO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL255495

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	-	0.5934	59.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9024	90.24%
OATP2B1 inhibitior	-	0.5655	56.55%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6530	65.30%
P-glycoprotein inhibitior	-	0.9354	93.54%
P-glycoprotein substrate	-	0.9089	90.89%
CYP3A4 substrate	-	0.6100	61.00%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4290	42.90%
CYP3A4 inhibition	-	0.7730	77.30%
CYP2C9 inhibition	-	0.5784	57.84%
CYP2C19 inhibition	+	0.6982	69.82%
CYP2D6 inhibition	-	0.7974	79.74%
CYP1A2 inhibition	+	0.8640	86.40%
CYP2C8 inhibition	+	0.5483	54.83%
CYP inhibitory promiscuity	+	0.5656	56.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7243	72.43%
Carcinogenicity (trinary)	Non-required	0.6337	63.37%
Eye corrosion	-	0.9821	98.21%
Eye irritation	+	0.8667	86.67%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3643	36.43%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8307	83.07%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.5847	58.47%
Estrogen receptor binding	+	0.8168	81.68%
Androgen receptor binding	+	0.6041	60.41%
Thyroid receptor binding	+	0.7547	75.47%
Glucocorticoid receptor binding	+	0.7882	78.82%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.7752	77.52%
Honey bee toxicity	-	0.8784	87.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9680	96.80%

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	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.10%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	89.26%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.73%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.45%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.10%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL3194	P02766	Transthyretin	81.57%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.20%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24770576
• LOTUS: LTS0195878
• wikiData: Q75065045