(1S,2R,5R,7S,10S,13R,15S)-5-bromo-2,6,6,10,15-pentamethyl-11,14-dioxatetracyclo[8.7.0.02,7.013,15]heptadecane

Details

• Internal ID: 258c70fd-6f24-4528-9fa9-646374ec4a66
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1S,2R,5R,7S,10S,13R,15S)-5-bromo-2,6,6,10,15-pentamethyl-11,14-dioxatetracyclo[8.7.0.02,7.013,15]heptadecane
• InChI: InChI=1S/C20H33BrO2/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5)16(23-20)12-22-19/h13-16H,6-12H2,1-5H3/t13-,14+,15-,16-,18-,19+,20+/m1/s1
• InChI Key: VTZMWPJTIZYVCP-QWLKJYMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃BrO₂
• Molecular Weight: 385.40 g/mol
• Exact Mass: 384.16639 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.6429	64.29%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4637	46.37%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6699	66.99%
P-glycoprotein inhibitior	-	0.7751	77.51%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	+	0.6407	64.07%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.7418	74.18%
CYP3A4 inhibition	-	0.9563	95.63%
CYP2C9 inhibition	-	0.5943	59.43%
CYP2C19 inhibition	-	0.6082	60.82%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.6345	63.45%
CYP2C8 inhibition	-	0.8929	89.29%
CYP inhibitory promiscuity	-	0.7663	76.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7910	79.10%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9592	95.92%
Eye irritation	-	0.7265	72.65%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4374	43.74%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6050	60.50%
skin sensitisation	-	0.6502	65.02%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6572	65.72%
Acute Oral Toxicity (c)	III	0.5150	51.50%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.6188	61.88%
Thyroid receptor binding	+	0.7437	74.37%
Glucocorticoid receptor binding	+	0.6884	68.84%
Aromatase binding	+	0.6444	64.44%
PPAR gamma	-	0.5293	52.93%
Honey bee toxicity	-	0.7210	72.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9534	95.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.57%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.81%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	83.07%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.91%	96.38%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.42%	80.96%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.41%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.78%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163032746
• LOTUS: LTS0226947
• wikiData: Q105293122