Brasilamide K

Details

• Internal ID: a72f7d41-3a3c-426e-b1b7-a6f135ca12ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (E)-5-[(1R,2S,5R,6S,7R)-5-hydroxy-6-methyl-3-oxo-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methylpent-2-enamide
• InChI: InChI=1S/C15H21NO4/c1-8(12(16)17)4-3-5-14-10-6-11(14)9(2)15(19,7-10)20-13(14)18/h4,9-11,19H,3,5-7H2,1-2H3,(H2,16,17)/b8-4+/t9-,10+,11+,14-,15+/m0/s1
• InChI Key: LCIXLZBIPVPSRA-BDODCMKJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₄
• Molecular Weight: 279.33 g/mol
• Exact Mass: 279.14705815 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9158	91.58%
Caco-2	-	0.6154	61.54%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5738	57.38%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6442	64.42%
BSEP inhibitior	-	0.7752	77.52%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.5619	56.19%
CYP3A4 substrate	+	0.5895	58.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.6974	69.74%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.8614	86.14%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8063	80.63%
CYP2C8 inhibition	-	0.8579	85.79%
CYP inhibitory promiscuity	-	0.9235	92.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4653	46.53%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9405	94.05%
Skin irritation	-	0.6659	66.59%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5388	53.88%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	-	0.8385	83.85%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6523	65.23%
Acute Oral Toxicity (c)	III	0.5228	52.28%
Estrogen receptor binding	+	0.6397	63.97%
Androgen receptor binding	+	0.5623	56.23%
Thyroid receptor binding	-	0.5388	53.88%
Glucocorticoid receptor binding	+	0.5698	56.98%
Aromatase binding	-	0.5835	58.35%
PPAR gamma	+	0.6988	69.88%
Honey bee toxicity	-	0.8838	88.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8644	86.44%

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.79%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.82%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.62%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.26%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.32%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.29%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.70%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587565
• LOTUS: LTS0092387
• wikiData: Q77569299