Terrestrol B

Details

• Internal ID: 7a916ea5-690c-4d9d-834e-5aeefb5a65a0
• Taxonomy: Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids
• IUPAC Name: 2-chloro-6-[(2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol
• InChI: InChI=1S/C14H13ClO5/c15-12-5-11(17)4-9(14(12)19)7-20-6-8-3-10(16)1-2-13(8)18/h1-5,16-19H,6-7H2
• InChI Key: UFCVCBAKLKAAMC-UHFFFAOYSA-N
• Popularity: 0 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): 90.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL257555

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9534	95.34%
Caco-2	-	0.6242	62.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9047	90.47%
OATP2B1 inhibitior	-	0.5699	56.99%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9015	90.15%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7300	73.00%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.9620	96.20%
CYP3A4 substrate	-	0.5641	56.41%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	-	0.6928	69.28%
CYP3A4 inhibition	-	0.8340	83.40%
CYP2C9 inhibition	+	0.6173	61.73%
CYP2C19 inhibition	+	0.7076	70.76%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	+	0.7791	77.91%
CYP2C8 inhibition	+	0.6438	64.38%
CYP inhibitory promiscuity	+	0.8070	80.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7112	71.12%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.8665	86.65%
Skin irritation	-	0.6966	69.66%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3984	39.84%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6417	64.17%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	+	0.9133	91.33%
Androgen receptor binding	+	0.8623	86.23%
Thyroid receptor binding	+	0.6884	68.84%
Glucocorticoid receptor binding	+	0.7727	77.27%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7483	74.83%
Honey bee toxicity	-	0.8818	88.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9874	98.74%

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	98.90%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.12%	99.15%
CHEMBL3194	P02766	Transthyretin	94.00%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.83%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.00%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.95%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	85.95%	98.35%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.72%	96.12%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24770502
• LOTUS: LTS0064854
• wikiData: Q77372737