[(12E,25E,28E)-5,16,21,32-tetrabromo-12,25-bis(hydroxyimino)-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate

Details

• Internal ID: 53595704-9de4-4827-964e-c6748f7d86b5
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [(12E,25E,28E)-5,16,21,32-tetrabromo-12,25-bis(hydroxyimino)-11,26-dioxo-4-sulfooxy-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-20-yl] hydrogen sulfate
• InChI: InChI=1S/C34H26Br4N4O14S2/c35-21-9-17-1-3-27(21)53-29-15-19(11-23(37)31(29)55-57(47,48)49)6-8-40-33(43)25(41-45)13-18-2-4-28(22(36)10-18)54-30-16-20(12-24(38)32(30)56-58(50,51)52)14-26(42-46)34(44)39-7-5-17/h1-5,7,9-12,15-16,45-46H,6,8,13-14H2,(H,39,44)(H,40,43)(H,47,48,49)(H,50,51,52)/b7-5+,41-25+,42-26+
• InChI Key: CMTVNWIAXNZSQO-HIHPLZGUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆Br₄N₄O₁₄S₂
• Molecular Weight: 1098.30 g/mol
• Exact Mass: 1097.75795 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.89
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8623	86.23%
Caco-2	-	0.8660	86.60%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3803	38.03%
OATP2B1 inhibitior	+	0.5743	57.43%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9824	98.24%
P-glycoprotein inhibitior	+	0.7695	76.95%
P-glycoprotein substrate	-	0.5661	56.61%
CYP3A4 substrate	+	0.6390	63.90%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.6516	65.16%
CYP2C19 inhibition	-	0.6025	60.25%
CYP2D6 inhibition	-	0.8415	84.15%
CYP1A2 inhibition	-	0.6237	62.37%
CYP2C8 inhibition	+	0.5720	57.20%
CYP inhibitory promiscuity	-	0.6696	66.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5682	56.82%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.7550	75.50%
Skin corrosion	-	0.9088	90.88%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3625	36.25%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.8225	82.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8170	81.70%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	+	0.7844	78.44%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.5745	57.45%
Glucocorticoid receptor binding	+	0.6043	60.43%
Aromatase binding	+	0.5779	57.79%
PPAR gamma	+	0.7371	73.71%
Honey bee toxicity	-	0.7480	74.80%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9689	96.89%

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	97.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.65%	94.45%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	92.40%	88.84%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.12%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.99%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	88.27%	97.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.21%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL240	Q12809	HERG	84.31%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	84.22%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.07%	95.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.34%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.01%	100.00%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	80.75%	96.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10534219
• LOTUS: LTS0141813
• wikiData: Q104965141