[2,5-bis(4-hydroxyphenyl)-4,6-bis[[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]-3-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (2Z,4E)-hexa-2,4-dienoate

Details

• Internal ID: 3ec7e5a1-3159-4c0e-8829-b4c08a6a125e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [2,5-bis(4-hydroxyphenyl)-4,6-bis[[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]-3-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (2Z,4E)-hexa-2,4-dienoate
• SMILES (Canonical): CC=CC=CC(=O)OC1=C(C(=C(C(=C1OC(=O)C=CC2C(O2)C)C3=CC=C(C=C3)O)OC(=O)C=CC4C(O4)C)OC(=O)C=CC5C(O5)C)C6=CC=C(C=C6)O
• SMILES (Isomeric): C/C=C/C=C\C(=O)OC1=C(C(=C(C(=C1OC(=O)/C=C\[C@@H]2[C@H](O2)C)C3=CC=C(C=C3)O)OC(=O)/C=C\[C@@H]4[C@H](O4)C)OC(=O)/C=C\[C@H]5[C@@H](O5)C)C6=CC=C(C=C6)O
• InChI: InChI=1S/C42H38O13/c1-5-6-7-8-33(45)52-39-37(26-9-13-28(43)14-10-26)41(54-35(47)21-18-31-24(3)50-31)42(55-36(48)22-19-32-25(4)51-32)38(27-11-15-29(44)16-12-27)40(39)53-34(46)20-17-30-23(2)49-30/h5-25,30-32,43-44H,1-4H3/b6-5+,8-7-,20-17-,21-18-,22-19-/t23-,24+,25-,30-,31+,32-/m1/s1
• InChI Key: MAWFHXHTJMBMNB-IOJFQIICSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₈O₁₃
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.23124126 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9515	95.15%
Caco-2	-	0.8508	85.08%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7839	78.39%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.8410	84.10%
OATP1B3 inhibitior	-	0.2435	24.35%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9393	93.93%
P-glycoprotein inhibitior	+	0.7929	79.29%
P-glycoprotein substrate	-	0.8248	82.48%
CYP3A4 substrate	+	0.5606	56.06%
CYP2C9 substrate	+	0.5786	57.86%
CYP2D6 substrate	-	0.8890	88.90%
CYP3A4 inhibition	-	0.8225	82.25%
CYP2C9 inhibition	-	0.7222	72.22%
CYP2C19 inhibition	-	0.7270	72.70%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	+	0.6440	64.40%
CYP inhibitory promiscuity	-	0.5072	50.72%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8425	84.25%
Carcinogenicity (trinary)	Danger	0.5653	56.53%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8404	84.04%
Skin irritation	-	0.7968	79.68%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3747	37.47%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8399	83.99%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6085	60.85%
Acute Oral Toxicity (c)	III	0.5693	56.93%
Estrogen receptor binding	+	0.8258	82.58%
Androgen receptor binding	+	0.8632	86.32%
Thyroid receptor binding	+	0.6124	61.24%
Glucocorticoid receptor binding	+	0.6971	69.71%
Aromatase binding	-	0.5780	57.80%
PPAR gamma	+	0.6910	69.10%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9942	99.42%

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	93.65%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.55%	95.64%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.07%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	88.22%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.43%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.55%	90.71%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.86%	97.53%
CHEMBL4040	P28482	MAP kinase ERK2	80.33%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.27%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.00%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186641
• LOTUS: LTS0246195
• wikiData: Q105160551