Catechol,[14c(u)]

Details

• Internal ID: e0356799-872c-4c11-9540-25bfca7a4e47
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: (1,2,3,4,5,6-14C6)cyclohexa-2,4,6-triene-1,2-diol
• SMILES (Canonical): C1=CC=C(C(=C1)O)O
• SMILES (Isomeric): [14CH]1=[14CH][14CH]=[14C]([14C](=[14CH]1)O)O
• InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1+2,2+2,3+2,4+2,5+2,6+2
• InChI Key: YCIMNLLNPGFGHC-YROCTSJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₂
• Molecular Weight: 122.07 g/mol
• Exact Mass: 122.0562314 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 19481-10-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8835	88.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8082	80.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9704	97.04%
P-glycoprotein inhibitior	-	0.9887	98.87%
P-glycoprotein substrate	-	0.9885	98.85%
CYP3A4 substrate	-	0.7825	78.25%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.7035	70.35%
CYP3A4 inhibition	-	0.9570	95.70%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.9348	93.48%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.9857	98.57%
CYP inhibitory promiscuity	-	0.7461	74.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6808	68.08%
Carcinogenicity (trinary)	Warning	0.5621	56.21%
Eye corrosion	+	0.9718	97.18%
Eye irritation	+	0.9973	99.73%
Skin irritation	+	0.9526	95.26%
Skin corrosion	+	0.9149	91.49%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8597	85.97%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7927	79.27%
skin sensitisation	+	0.9921	99.21%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6151	61.51%
Acute Oral Toxicity (c)	II	0.7741	77.41%
Estrogen receptor binding	-	0.7104	71.04%
Androgen receptor binding	-	0.7377	73.77%
Thyroid receptor binding	-	0.7939	79.39%
Glucocorticoid receptor binding	-	0.8037	80.37%
Aromatase binding	-	0.8554	85.54%
PPAR gamma	-	0.8234	82.34%
Honey bee toxicity	-	0.8772	87.72%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7831	78.31%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	926.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.79%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	82.49%	91.49%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

• Aquilaria sinensis
• Erigeron bonariensis
• Erigeron breviscapus
• Ginkgo biloba
• Luffa aegyptiaca
• Nelumbo nucifera
• Prunus persica
• Sanguisorba officinalis
• Terminalia chebula
• Uncaria gambir
• Vitis vinifera
• Ziziphus jujuba

Cross-Links

• PubChem: 11480435
• NPASS: NPC146841