CID 74000149

Details

• Internal ID: b495eb34-d98a-4f80-b7ea-05109e75fdb7
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 4-(3-bromopropa-1,2-dienyl)-2-methyl-3,13-dioxabicyclo[8.2.1]tridec-5-ene-7,9,12-triol
• InChI: InChI=1S/C15H21BrO5/c1-9-15-13(19)8-14(21-15)12(18)7-10(17)4-5-11(20-9)3-2-6-16/h3-6,9-15,17-19H,7-8H2,1H3
• InChI Key: WEYUOQDCRJYVTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrO₅
• Molecular Weight: 361.23 g/mol
• Exact Mass: 360.05724 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	-	0.7437	74.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3998	39.98%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9679	96.79%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.7996	79.96%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7744	77.44%
CYP3A4 inhibition	-	0.7252	72.52%
CYP2C9 inhibition	-	0.8720	87.20%
CYP2C19 inhibition	-	0.8402	84.02%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	-	0.6947	69.47%
CYP2C8 inhibition	-	0.8221	82.21%
CYP inhibitory promiscuity	-	0.8421	84.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9035	90.35%
Carcinogenicity (trinary)	Danger	0.5214	52.14%
Eye corrosion	-	0.9512	95.12%
Eye irritation	-	0.9912	99.12%
Skin irritation	-	0.6870	68.70%
Skin corrosion	-	0.8681	86.81%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4752	47.52%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7860	78.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5736	57.36%
Acute Oral Toxicity (c)	III	0.5678	56.78%
Estrogen receptor binding	-	0.5323	53.23%
Androgen receptor binding	-	0.6809	68.09%
Thyroid receptor binding	-	0.5409	54.09%
Glucocorticoid receptor binding	-	0.4873	48.73%
Aromatase binding	-	0.5858	58.58%
PPAR gamma	+	0.5881	58.81%
Honey bee toxicity	-	0.7254	72.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.6374	63.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.37%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.59%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74000149
• LOTUS: LTS0160507
• wikiData: Q105303676