Terrestrol F

Details

• Internal ID: b7400331-6f31-4677-bae8-a1b31dd953f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 5-chloro-2-[(2,5-dihydroxyphenyl)methyl]-3-(hydroxymethyl)benzene-1,4-diol
• InChI: InChI=1S/C14H13ClO5/c15-11-5-13(19)9(10(6-16)14(11)20)4-7-3-8(17)1-2-12(7)18/h1-3,5,16-20H,4,6H2
• InChI Key: MOJQIPGXOWLFII-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃ClO₅
• Molecular Weight: 296.70 g/mol
• Exact Mass: 296.0451512 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

• CHEMBL402565

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8992	89.92%
Caco-2	-	0.7267	72.67%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8358	83.58%
OATP2B1 inhibitior	-	0.5574	55.74%
OATP1B1 inhibitior	+	0.7344	73.44%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6479	64.79%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.9208	92.08%
CYP3A4 substrate	-	0.5490	54.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3507	35.07%
CYP3A4 inhibition	-	0.5205	52.05%
CYP2C9 inhibition	+	0.6173	61.73%
CYP2C19 inhibition	+	0.5630	56.30%
CYP2D6 inhibition	-	0.8219	82.19%
CYP1A2 inhibition	+	0.6732	67.32%
CYP2C8 inhibition	+	0.5449	54.49%
CYP inhibitory promiscuity	+	0.8143	81.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6984	69.84%
Carcinogenicity (trinary)	Non-required	0.7240	72.40%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.8015	80.15%
Skin irritation	-	0.5907	59.07%
Skin corrosion	-	0.8851	88.51%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4905	49.05%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5316	53.16%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.8473	84.73%
Thyroid receptor binding	+	0.7377	73.77%
Glucocorticoid receptor binding	+	0.8828	88.28%
Aromatase binding	+	0.6568	65.68%
PPAR gamma	+	0.9176	91.76%
Honey bee toxicity	-	0.8939	89.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	98.44%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.77%	99.15%
CHEMBL3194	P02766	Transthyretin	92.00%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.22%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.73%	96.95%
CHEMBL4208	P20618	Proteasome component C5	87.99%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.97%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	85.83%	98.35%
CHEMBL2581	P07339	Cathepsin D	84.42%	98.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.94%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24770506
• LOTUS: LTS0173832
• wikiData: Q77490238