5,16,21,32-Tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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-tridecaene-11,26-dione

Details

• Internal ID: 4d7b4a80-02cf-4f7e-99b2-e5277dbdf0cf
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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-tridecaene-11,26-dione
• InChI: InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)
• InChI Key: ZDBNBLMYAGHTJD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆Br₄N₄O₈
• Molecular Weight: 938.20 g/mol
• Exact Mass: 937.84432 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.94
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9073	90.73%
Caco-2	-	0.8858	88.58%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4651	46.51%
OATP2B1 inhibitior	+	0.5718	57.18%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9799	97.99%
P-glycoprotein inhibitior	+	0.7855	78.55%
P-glycoprotein substrate	-	0.5912	59.12%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6437	64.37%
CYP2C9 inhibition	-	0.6392	63.92%
CYP2C19 inhibition	-	0.5699	56.99%
CYP2D6 inhibition	-	0.8413	84.13%
CYP1A2 inhibition	-	0.5317	53.17%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6421	64.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5445	54.45%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5675	56.75%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8238	82.38%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8447	84.47%
Acute Oral Toxicity (c)	III	0.5887	58.87%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.7477	74.77%
Thyroid receptor binding	+	0.5707	57.07%
Glucocorticoid receptor binding	+	0.6367	63.67%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.7469	74.69%
Honey bee toxicity	-	0.8213	82.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8944	89.44%

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	99.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	95.27%	95.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.60%	94.45%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	93.82%	96.11%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	92.16%	97.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	90.17%	88.84%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.03%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.99%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.54%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.34%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.88%	97.09%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	82.77%	95.72%
CHEMBL240	Q12809	HERG	82.17%	89.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.15%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.72%	92.94%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.46%	93.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72739460
• LOTUS: LTS0151940
• wikiData: Q105372038