Okamurallene

Details

• Internal ID: 175ede36-c770-4a69-86db-314c2d7101e8
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[2-(3-methyloxiran-2-yl)cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene
• InChI: InChI=1S/C15H16Br2O3/c1-7-12(18-7)9-6-10(9)13-15-14(20-13)11(17)5-8(19-15)3-2-4-16/h3-4,7-10,12-13,15H,5-6H2,1H3
• InChI Key: WXWHMKSLXWIAKN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆Br₂O₃
• Molecular Weight: 404.09 g/mol
• Exact Mass: 403.94457 g/mol
• Topological Polar Surface Area (TPSA): 31.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• OKAMURALLINE
• NSC352110
• SCHEMBL30311181
• DTXSID501001305
• NSC-352110
• 5-Bromo-3-(3-bromopropadienyl)-8-[2-(3-methyloxiran-2-yl)cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	-	0.5487	54.87%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4746	47.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7212	72.12%
P-glycoprotein inhibitior	-	0.8488	84.88%
P-glycoprotein substrate	-	0.7371	73.71%
CYP3A4 substrate	+	0.5456	54.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7460	74.60%
CYP3A4 inhibition	-	0.5574	55.74%
CYP2C9 inhibition	-	0.6040	60.40%
CYP2C19 inhibition	-	0.6083	60.83%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	-	0.6546	65.46%
CYP2C8 inhibition	-	0.7545	75.45%
CYP inhibitory promiscuity	-	0.5308	53.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7468	74.68%
Carcinogenicity (trinary)	Non-required	0.4352	43.52%
Eye corrosion	-	0.9438	94.38%
Eye irritation	-	0.9651	96.51%
Skin irritation	-	0.6185	61.85%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4702	47.02%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	-	0.6984	69.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7847	78.47%
Acute Oral Toxicity (c)	III	0.5711	57.11%
Estrogen receptor binding	+	0.5997	59.97%
Androgen receptor binding	-	0.6111	61.11%
Thyroid receptor binding	+	0.6421	64.21%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6335	63.35%
PPAR gamma	+	0.6965	69.65%
Honey bee toxicity	-	0.5404	54.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.7342	73.42%

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	87.64%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.56%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.19%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.00%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.63%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.38%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 434569
• LOTUS: LTS0262859
• wikiData: Q82995196