Brasilanone D

Details

• Internal ID: 9fe7a5bf-d85a-4a07-8768-c378020ce552
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4R,7aS)-4-(2-hydroxypropan-2-yl)-1,6,6-trimethyl-4,5,7,7a-tetrahydro-1H-inden-2-one
• SMILES (Canonical): CC1C2CC(CC(C2=CC1=O)C(C)(C)O)(C)C
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC(C[C@H](C2=CC1=O)C(C)(C)O)(C)C
• InChI: InChI=1S/C15H24O2/c1-9-11-7-14(2,3)8-12(15(4,5)17)10(11)6-13(9)16/h6,9,11-12,17H,7-8H2,1-5H3/t9-,11+,12-/m1/s1
• InChI Key: PKCDWPUCZAGRDO-ADEWGFFLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	+	0.6083	60.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6788	67.88%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9695	96.95%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.8681	86.81%
CYP3A4 substrate	+	0.5273	52.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.8088	80.88%
CYP2C9 inhibition	-	0.8541	85.41%
CYP2C19 inhibition	-	0.8302	83.02%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.8247	82.47%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	-	0.7588	75.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5435	54.35%
Eye corrosion	-	0.9682	96.82%
Eye irritation	+	0.6584	65.84%
Skin irritation	+	0.6426	64.26%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6602	66.02%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6367	63.67%
skin sensitisation	+	0.7546	75.46%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6100	61.00%
Acute Oral Toxicity (c)	III	0.6958	69.58%
Estrogen receptor binding	-	0.7348	73.48%
Androgen receptor binding	-	0.6809	68.09%
Thyroid receptor binding	-	0.5121	51.21%
Glucocorticoid receptor binding	-	0.6949	69.49%
Aromatase binding	-	0.7659	76.59%
PPAR gamma	-	0.7687	76.87%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	99.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.30%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.39%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591034
• LOTUS: LTS0229704
• wikiData: Q105210309