Brasilanone F

Details

• Internal ID: 6ec6943c-90c2-4833-94e8-b7d06a079c4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one
• InChI: InChI=1S/C15H24O3/c1-8-6-10(16)11-9(8)7-14(2,3)13(17)12(11)15(4,5)18/h8-9,13,17-18H,6-7H2,1-5H3/t8-,9+,13-/m1/s1
• InChI Key: GZDJZRPINSSYKN-VYUIOLGVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6489	64.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7615	76.15%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.7682	76.82%
CYP3A4 substrate	+	0.5507	55.07%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.8191	81.91%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.8516	85.16%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8215	82.15%
CYP2C8 inhibition	-	0.9474	94.74%
CYP inhibitory promiscuity	-	0.7678	76.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4974	49.74%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.7028	70.28%
Skin irritation	+	0.5152	51.52%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4888	48.88%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6831	68.31%
Acute Oral Toxicity (c)	II	0.3466	34.66%
Estrogen receptor binding	-	0.5352	53.52%
Androgen receptor binding	-	0.5545	55.45%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	-	0.5195	51.95%
Aromatase binding	-	0.6853	68.53%
PPAR gamma	-	0.7565	75.65%
Honey bee toxicity	-	0.9051	90.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9899	98.99%

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	99.08%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.11%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591036
• LOTUS: LTS0173629
• wikiData: Q105024350