Brasilanone A

Details

• Internal ID: 73207cf2-4473-4a7d-a0ea-a3141bca5c1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,7aS)-4-(2-hydroxypropan-2-yl)-1,6,6-trimethyl-7,7a-dihydro-1H-inden-2-one
• InChI: InChI=1S/C15H22O2/c1-9-11-7-14(2,3)8-12(15(4,5)17)10(11)6-13(9)16/h6,8-9,11,17H,7H2,1-5H3/t9-,11-/m0/s1
• InChI Key: INMINHZDFXCZEL-ONGXEEELSA-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: 1.90
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1S,7aS)-4-(2-hydroxypropan-2-yl)-1,6,6-trimethyl-7,7a-dihydro-1H-inden-2-one
• RefChem:121249
• CHEBI:216117

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7623	76.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5902	59.02%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9548	95.48%
P-glycoprotein inhibitior	-	0.9509	95.09%
P-glycoprotein substrate	-	0.8341	83.41%
CYP3A4 substrate	+	0.5854	58.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.7825	78.25%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.8387	83.87%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	-	0.6931	69.31%
CYP2C8 inhibition	-	0.9434	94.34%
CYP inhibitory promiscuity	-	0.7142	71.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8830	88.30%
Carcinogenicity (trinary)	Non-required	0.5351	53.51%
Eye corrosion	-	0.9536	95.36%
Eye irritation	+	0.7400	74.00%
Skin irritation	+	0.7203	72.03%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3684	36.84%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	+	0.8036	80.36%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6041	60.41%
Acute Oral Toxicity (c)	III	0.7438	74.38%
Estrogen receptor binding	-	0.7965	79.65%
Androgen receptor binding	-	0.5435	54.35%
Thyroid receptor binding	+	0.5513	55.13%
Glucocorticoid receptor binding	-	0.7669	76.69%
Aromatase binding	-	0.7790	77.90%
PPAR gamma	-	0.7965	79.65%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9735	97.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.20%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.65%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.97%	94.78%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.64%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.55%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591031
• LOTUS: LTS0256258
• wikiData: Q105116286