4-tert-Butylcalix[4]arene

Details

• Internal ID: 7bdea56a-b1e8-4593-bb89-5f2cec5f5410
• Taxonomy: Benzenoids
• IUPAC Name: 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
• InChI: InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
• InChI Key: NVKLTRSBZLYZHK-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₆O₄
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.41786026 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 13.00
• Atomic LogP (AlogP): 10.38
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• 60705-62-6
• 157432-87-6
• 5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene
• MFCD00066280
• NSC344251
• 5,11,17,23-Tetratert-butylpentacyclo(19.3.1.1(3,7).1(9,13).1(15,19))octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
• Ethyl 2-{[5,11,17,23-tetra(tert-butyl)-26,27,28-tris(2-ethoxy-2-oxyethoxy)pentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,
• 4-t-butylcalix[4]arene
• NSC 344251
• TBC4@130Degrees
• tetratert-butyl[?]tetrol
• Tetra-tert-butyl(tetrahydroxy)calix[4]arene
• SCHEMBL9910710
• CHEMBL4638477
• DTXSID70209528
• NVKLTRSBZLYZHK-UHFFFAOYSA-N
• 4-tert-Butylcalix[4]arene, 95%
• BCP20510
• CS-M1853
• AKOS000278329
• NSC-344251
• AS-19166
• SY005562
• B1809
• FT-0619502
• F11811
• A868906
• A926887
• EN300-18464608
• J-700381
• Q-101992
• F1170-0179
• Z275313776
• 5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene stereoisomer
• 121702-02-1
• 15,35,55,75-tetra-tert-Butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetraol
• 5,11,17,23-tetra-tert-butylpentacyclo[19.3.1.1?,?.1?,??.1??,??]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• 5,11,17,23-tetra-tert-butylpentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• 5,11,17,23-tetratert-butylpentacyclo[19.3.1.1^{3,7.1^{9,13.1^{15,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
• 5,11,17,23-Tetratert-butylpentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
• cone-15,35,55,75-Tetra-tert-butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetraol,stereoisomer
• Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrol, 5,11,17,23-tetrakis(1,1-dimethylethyl)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.7734	77.34%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8771	87.71%
OATP2B1 inhibitior	+	0.5758	57.58%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9348	93.48%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.9549	95.49%
CYP3A4 substrate	-	0.6933	69.33%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3498	34.98%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	-	0.9068	90.68%
CYP2C19 inhibition	-	0.9014	90.14%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9292	92.92%
CYP inhibitory promiscuity	-	0.7725	77.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7347	73.47%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9786	97.86%
Eye irritation	+	0.6225	62.25%
Skin irritation	-	0.8409	84.09%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8133	81.33%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7806	78.06%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.8091	80.91%
Acute Oral Toxicity (c)	III	0.7913	79.13%
Estrogen receptor binding	+	0.8876	88.76%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	+	0.7216	72.16%
Glucocorticoid receptor binding	+	0.7274	72.74%
Aromatase binding	+	0.7099	70.99%
PPAR gamma	+	0.7648	76.48%
Honey bee toxicity	-	0.9785	97.85%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9902	99.02%

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	97.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.71%	97.25%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.73%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.19%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.21%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.96%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.58%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 335377
• LOTUS: LTS0030698
• wikiData: Q72502624