Kumausallene

Details

• Internal ID: 8ce15766-5de5-48b6-9cd7-e022fae14221
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (2S,3aR,5R,6aR)-5-[(E,1R)-1-bromohex-3-enyl]-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
• InChI: InChI=1S/C15H20Br2O2/c1-2-3-4-7-12(17)13-10-15-14(19-13)9-11(18-15)6-5-8-16/h3-4,6,8,11-15H,2,7,9-10H2,1H3/b4-3+/t5?,11-,12-,13-,14-,15-/m1/s1
• InChI Key: MALGKLBGBZTMPV-NASZVTRNSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7053	70.53%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4367	43.67%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.8472	84.72%
P-glycoprotein substrate	-	0.7569	75.69%
CYP3A4 substrate	+	0.5120	51.20%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7525	75.25%
CYP3A4 inhibition	-	0.9429	94.29%
CYP2C9 inhibition	-	0.6979	69.79%
CYP2C19 inhibition	+	0.5103	51.03%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	+	0.5248	52.48%
CYP2C8 inhibition	-	0.7743	77.43%
CYP inhibitory promiscuity	+	0.5109	51.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7064	70.64%
Carcinogenicity (trinary)	Non-required	0.3856	38.56%
Eye corrosion	-	0.7950	79.50%
Eye irritation	-	0.8798	87.98%
Skin irritation	-	0.5719	57.19%
Skin corrosion	-	0.8125	81.25%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4896	48.96%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.4854	48.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5184	51.84%
Acute Oral Toxicity (c)	III	0.7142	71.42%
Estrogen receptor binding	+	0.7583	75.83%
Androgen receptor binding	-	0.7395	73.95%
Thyroid receptor binding	+	0.5895	58.95%
Glucocorticoid receptor binding	+	0.7131	71.31%
Aromatase binding	-	0.5775	57.75%
PPAR gamma	+	0.5688	56.88%
Honey bee toxicity	-	0.6626	66.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7571	75.71%

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	96.92%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.09%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.15%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.09%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.80%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.32%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.84%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	82.90%	89.63%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.39%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10992835
• LOTUS: LTS0104733
• wikiData: Q105160405