(1S,3S,5S,6S,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-ene-7,10-diol

Details

• Internal ID: 47bc277b-79a7-4a34-a06e-1091b2ee24d5
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: (1S,3S,5S,6S,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-ene-7,10-diol
• InChI: InChI=1S/C15H19Br3O4/c1-9-14(18)12(19)8-13(17)15(20)5-4-11(22-15)7-10(21-9)3-2-6-16/h3-6,9-14,19-20H,7-8H2,1H3/t2?,9-,10+,11+,12+,13-,14+,15-/m0/s1
• InChI Key: IFVVCPZBJNEGLC-BXUQCXPXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉Br₃O₄
• Molecular Weight: 503.00 g/mol
• Exact Mass: 501.88130 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9512	95.12%
Caco-2	-	0.5707	57.07%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5651	56.51%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9178	91.78%
P-glycoprotein inhibitior	-	0.8704	87.04%
P-glycoprotein substrate	-	0.7486	74.86%
CYP3A4 substrate	+	0.6164	61.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	-	0.8555	85.55%
CYP2C9 inhibition	-	0.8211	82.11%
CYP2C19 inhibition	-	0.8519	85.19%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.8478	84.78%
CYP2C8 inhibition	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.8610	86.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Danger	0.5983	59.83%
Eye corrosion	-	0.9677	96.77%
Eye irritation	-	0.9902	99.02%
Skin irritation	-	0.6774	67.74%
Skin corrosion	-	0.8512	85.12%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5124	51.24%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.7950	79.50%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.4909	49.09%
Estrogen receptor binding	+	0.5909	59.09%
Androgen receptor binding	-	0.6302	63.02%
Thyroid receptor binding	+	0.5213	52.13%
Glucocorticoid receptor binding	+	0.5525	55.25%
Aromatase binding	+	0.6699	66.99%
PPAR gamma	+	0.6011	60.11%
Honey bee toxicity	-	0.7530	75.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7445	74.45%

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	93.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.92%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.89%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.73%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.72%	96.61%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.74%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	81.38%	89.63%
CHEMBL1871	P10275	Androgen Receptor	80.98%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.25%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101049165
• LOTUS: LTS0024967
• wikiData: Q104667658