[(1Z,3Z)-1-(3-bromo-4,5-dihydroxyphenyl)-4-(3-bromo-4-hydroxyphenyl)-3-sulfooxybuta-1,3-dien-2-yl] hydrogen sulfate

Details

• Internal ID: 73fa5a65-efba-48fa-ae2a-e5f1fd993ba8
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [(1Z,3Z)-1-(3-bromo-4,5-dihydroxyphenyl)-4-(3-bromo-4-hydroxyphenyl)-3-sulfooxybuta-1,3-dien-2-yl] hydrogen sulfate
• InChI: InChI=1S/C16H12Br2O11S2/c17-10-3-8(1-2-12(10)19)6-14(28-30(22,23)24)15(29-31(25,26)27)7-9-4-11(18)16(21)13(20)5-9/h1-7,19-21H,(H,22,23,24)(H,25,26,27)/b14-6-,15-7-
• InChI Key: IQYQEHXUTJTTLF-LRSUZXNRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂Br₂O₁₁S₂
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.81673 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8727	87.27%
Caco-2	-	0.8536	85.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6133	61.33%
OATP2B1 inhibitior	+	0.7127	71.27%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6226	62.26%
P-glycoprotein inhibitior	-	0.6111	61.11%
P-glycoprotein substrate	-	0.9598	95.98%
CYP3A4 substrate	-	0.5706	57.06%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7876	78.76%
CYP3A4 inhibition	-	0.9626	96.26%
CYP2C9 inhibition	-	0.6255	62.55%
CYP2C19 inhibition	-	0.6424	64.24%
CYP2D6 inhibition	-	0.8875	88.75%
CYP1A2 inhibition	+	0.5230	52.30%
CYP2C8 inhibition	-	0.6258	62.58%
CYP inhibitory promiscuity	+	0.5091	50.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.6883	68.83%
Carcinogenicity (trinary)	Non-required	0.5461	54.61%
Eye corrosion	-	0.8534	85.34%
Eye irritation	+	0.5535	55.35%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.8406	84.06%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4800	48.00%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.7704	77.04%
skin sensitisation	-	0.7687	76.87%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7606	76.06%
Acute Oral Toxicity (c)	III	0.6155	61.55%
Estrogen receptor binding	+	0.7260	72.60%
Androgen receptor binding	+	0.8031	80.31%
Thyroid receptor binding	-	0.5421	54.21%
Glucocorticoid receptor binding	-	0.5139	51.39%
Aromatase binding	-	0.7057	70.57%
PPAR gamma	+	0.5278	52.78%
Honey bee toxicity	-	0.8886	88.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL3194	P02766	Transthyretin	93.01%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.55%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.60%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.37%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.09%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.91%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.89%	96.12%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	83.11%	83.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.72%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10077383
• LOTUS: LTS0069237
• wikiData: Q105118695