Terrestrol G

Details

• Internal ID: 4a433aff-c3e3-4b40-a8a1-b56f0a9929e8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol
• SMILES (Canonical): C1=CC(=C(C=C1O)CC2=C(C=C(C(=C2Cl)O)CO)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1O)CC2=C(C=C(C(=C2Cl)O)CO)O)O
• InChI: InChI=1S/C14H13ClO5/c15-13-10(12(19)5-8(6-16)14(13)20)4-7-3-9(17)1-2-11(7)18/h1-3,5,16-20H,4,6H2
• InChI Key: XFDMVSJEBALKES-UHFFFAOYSA-N
• Popularity: 1 reference 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

• CHEMBL258424

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9013	90.13%
Caco-2	-	0.7516	75.16%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8005	80.05%
OATP2B1 inhibitior	-	0.5555	55.55%
OATP1B1 inhibitior	+	0.8032	80.32%
OATP1B3 inhibitior	+	0.8885	88.85%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5836	58.36%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.5393	53.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3507	35.07%
CYP3A4 inhibition	-	0.6011	60.11%
CYP2C9 inhibition	+	0.5600	56.00%
CYP2C19 inhibition	+	0.5463	54.63%
CYP2D6 inhibition	-	0.8564	85.64%
CYP1A2 inhibition	+	0.6657	66.57%
CYP2C8 inhibition	+	0.5565	55.65%
CYP inhibitory promiscuity	+	0.8143	81.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6984	69.84%
Carcinogenicity (trinary)	Non-required	0.7478	74.78%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.5597	55.97%
Skin irritation	-	0.5501	55.01%
Skin corrosion	-	0.8781	87.81%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4410	44.10%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5128	51.28%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6433	64.33%
Acute Oral Toxicity (c)	III	0.5183	51.83%
Estrogen receptor binding	+	0.8989	89.89%
Androgen receptor binding	+	0.8146	81.46%
Thyroid receptor binding	+	0.7415	74.15%
Glucocorticoid receptor binding	+	0.8694	86.94%
Aromatase binding	+	0.7525	75.25%
PPAR gamma	+	0.9422	94.22%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9808	98.08%

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	99.27%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.12%	99.15%
CHEMBL3194	P02766	Transthyretin	91.62%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.59%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	88.67%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.15%	90.00%
CHEMBL242	Q92731	Estrogen receptor beta	85.92%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.29%	91.71%
CHEMBL2581	P07339	Cathepsin D	82.26%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.26%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.23%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24761035
• LOTUS: LTS0195843
• wikiData: Q77573013