Palisadin B

Details

• Internal ID: faf396f2-65f6-4180-ba44-3d590c7b9b4e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: (2R,5aS,7S,9aS)-7-bromo-2-(bromomethyl)-3,6,6,9a-tetramethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepine
• SMILES (Canonical): CC1=CCC2C(C(CCC2(OC1CBr)C)Br)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@](CC[C@@H](C2(C)C)Br)(O[C@H]1CBr)C
• InChI: InChI=1S/C15H24Br2O/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)18-11(10)9-16/h5,11-13H,6-9H2,1-4H3/t11-,12-,13-,15-/m0/s1
• InChI Key: BVMIPASLGLRPCO-ABHRYQDASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄Br₂O
• Molecular Weight: 380.16 g/mol
• Exact Mass: 380.01734 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.07
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (2R,5aS,7S,9aS)-7-bromo-2-(bromomethyl)-3,6,6,9a-tetramethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7289	72.89%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5524	55.24%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8327	83.27%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	+	0.5532	55.32%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7231	72.31%
CYP3A4 inhibition	-	0.8052	80.52%
CYP2C9 inhibition	-	0.6247	62.47%
CYP2C19 inhibition	-	0.7001	70.01%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.6214	62.14%
CYP2C8 inhibition	-	0.7862	78.62%
CYP inhibitory promiscuity	-	0.6460	64.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7345	73.45%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.9126	91.26%
Skin irritation	-	0.6460	64.60%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4339	43.39%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6649	66.49%
skin sensitisation	+	0.5859	58.59%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	-	0.6465	64.65%
Androgen receptor binding	-	0.6079	60.79%
Thyroid receptor binding	+	0.5966	59.66%
Glucocorticoid receptor binding	-	0.6194	61.94%
Aromatase binding	-	0.7015	70.15%
PPAR gamma	-	0.5866	58.66%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	91.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.59%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.43%	90.17%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	84.15%	92.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.20%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	80.26%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15241104
• LOTUS: LTS0272848
• wikiData: Q104398690