Brasilanone E

Details

• Internal ID: a2ae07db-25a1-4677-9793-192bbc6cce86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one
• InChI: InChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3/t9-,13+,14+/m1/s1
• InChI Key: XLMGTEHJZGGSIZ-IIMNLJJBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one
• RefChem:121253
• CHEBI:216141

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7003	70.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6588	65.88%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9028	90.28%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9661	96.61%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.8322	83.22%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.7439	74.39%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.8303	83.03%
CYP2D6 inhibition	-	0.8810	88.10%
CYP1A2 inhibition	-	0.7530	75.30%
CYP2C8 inhibition	-	0.9775	97.75%
CYP inhibitory promiscuity	-	0.7111	71.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5319	53.19%
Eye corrosion	-	0.9588	95.88%
Eye irritation	+	0.6593	65.93%
Skin irritation	+	0.6629	66.29%
Skin corrosion	-	0.8874	88.74%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4347	43.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6617	66.17%
skin sensitisation	+	0.7766	77.66%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6736	67.36%
Acute Oral Toxicity (c)	III	0.7021	70.21%
Estrogen receptor binding	-	0.6638	66.38%
Androgen receptor binding	-	0.6391	63.91%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7360	73.60%
Aromatase binding	-	0.8632	86.32%
PPAR gamma	-	0.7034	70.34%
Honey bee toxicity	-	0.8646	86.46%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9773	97.73%

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	96.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.37%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.78%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.57%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.44%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.84%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.32%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591035
• LOTUS: LTS0227863
• wikiData: Q105330071