[2,5-Bis(4-hydroxyphenyl)-4-[3-(3-methyloxiran-2-yl)prop-2-enoyloxy]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate

Details

• Internal ID: a6edb056-ad36-4a99-8f67-3ebdaca15539
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: [2,5-bis(4-hydroxyphenyl)-4-[3-(3-methyloxiran-2-yl)prop-2-enoyloxy]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate
• SMILES (Canonical): CC1C(O1)C=CC(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)OC(=O)C=CC4C(O4)C)C5=CC=C(C=C5)O
• SMILES (Isomeric): CC1C(O1)C=CC(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)OC(=O)C=CC4C(O4)C)C5=CC=C(C=C5)O
• InChI: InChI=1S/C30H24O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)28(36)30(40-24(34)14-12-22-16(2)38-22)26(27(29)35)18-5-9-20(32)10-6-18/h3-16,21-22,31-32H,1-2H3
• InChI Key: BJWGCWHLADXFNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₁₀
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.13694696 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	-	0.8215	82.15%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8112	81.12%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.8615	86.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8394	83.94%
P-glycoprotein inhibitior	+	0.7977	79.77%
P-glycoprotein substrate	-	0.9283	92.83%
CYP3A4 substrate	+	0.5378	53.78%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.5541	55.41%
CYP2C19 inhibition	+	0.5364	53.64%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.8661	86.61%
CYP2C8 inhibition	-	0.5620	56.20%
CYP inhibitory promiscuity	+	0.6399	63.99%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8025	80.25%
Carcinogenicity (trinary)	Danger	0.6523	65.23%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.7437	74.37%
Skin irritation	-	0.7529	75.29%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4891	48.91%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.7465	74.65%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5475	54.75%
Acute Oral Toxicity (c)	III	0.5816	58.16%
Estrogen receptor binding	+	0.8021	80.21%
Androgen receptor binding	+	0.8370	83.70%
Thyroid receptor binding	+	0.5465	54.65%
Glucocorticoid receptor binding	+	0.7453	74.53%
Aromatase binding	-	0.6864	68.64%
PPAR gamma	+	0.6622	66.22%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
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
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.41%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.24%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.46%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163090060
• LOTUS: LTS0027695
• wikiData: Q104937400