Bis[(4-hydroxyphenyl)methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate

Details

• Internal ID: 70bbe3ec-0227-4435-8c65-67390379a7f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: bis[(4-hydroxyphenyl)methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate
• SMILES (Canonical): CC(C)CC(CC(=O)OCC1=CC=C(C=C1)O)(C(=O)OCC2=CC=C(C=C2)O)O
• SMILES (Isomeric): CC(C)CC(CC(=O)OCC1=CC=C(C=C1)O)(C(=O)OCC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C22H26O7/c1-15(2)11-22(27,21(26)29-14-17-5-9-19(24)10-6-17)12-20(25)28-13-16-3-7-18(23)8-4-16/h3-10,15,23-24,27H,11-14H2,1-2H3
• InChI Key: IKKNRVAESCIIGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9438	94.38%
Caco-2	-	0.6793	67.93%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.9237	92.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8760	87.60%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7228	72.28%
P-glycoprotein inhibitior	+	0.5868	58.68%
P-glycoprotein substrate	-	0.8313	83.13%
CYP3A4 substrate	-	0.5167	51.67%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.8468	84.68%
CYP2C9 inhibition	-	0.6451	64.51%
CYP2C19 inhibition	-	0.7544	75.44%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8445	84.45%
CYP2C8 inhibition	-	0.5846	58.46%
CYP inhibitory promiscuity	-	0.9025	90.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5931	59.31%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8701	87.01%
Skin irritation	-	0.8937	89.37%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6587	65.87%
Micronuclear	-	0.6593	65.93%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7769	77.69%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6776	67.76%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	+	0.6298	62.98%
Androgen receptor binding	+	0.7255	72.55%
Thyroid receptor binding	+	0.5671	56.71%
Glucocorticoid receptor binding	+	0.6459	64.59%
Aromatase binding	-	0.5056	50.56%
PPAR gamma	-	0.5701	57.01%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6367	63.67%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.04%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.38%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.80%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.40%	97.79%

Plants that contains it

• Habenaria repens

Cross-Links

• PubChem: 142913699
• LOTUS: LTS0256160
• wikiData: Q105114712