Similin B

Details

• Internal ID: a45858ff-f4fc-4f27-83a8-16359056f418
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2S,6Z)-6-(aminomethylidene)-5-[(2R)-butan-2-yl]-2-ethyl-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
• SMILES (Canonical): CCC(C)C1=C(C(=O)C(C(=O)C1=CN)(C)CC)OC
• SMILES (Isomeric): CC[C@@H](C)C\1=C(C(=O)[C@@](C(=O)/C1=C\N)(C)CC)OC
• InChI: InChI=1S/C15H23NO3/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9H,6-7,16H2,1-5H3/b10-8-/t9-,15+/m1/s1
• InChI Key: UYAKMJUNAXPYTG-OUEHEYQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₃
• Molecular Weight: 265.35 g/mol
• Exact Mass: 265.16779360 g/mol
• Topological Polar Surface Area (TPSA): 69.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.7337	73.37%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5823	58.23%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7959	79.59%
P-glycoprotein inhibitior	-	0.8874	88.74%
P-glycoprotein substrate	-	0.8542	85.42%
CYP3A4 substrate	-	0.5849	58.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.5636	56.36%
CYP2C9 inhibition	-	0.8432	84.32%
CYP2C19 inhibition	-	0.7297	72.97%
CYP2D6 inhibition	-	0.8744	87.44%
CYP1A2 inhibition	-	0.6929	69.29%
CYP2C8 inhibition	-	0.8922	89.22%
CYP inhibitory promiscuity	-	0.5490	54.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7496	74.96%
Carcinogenicity (trinary)	Non-required	0.4631	46.31%
Eye corrosion	-	0.9567	95.67%
Eye irritation	-	0.7596	75.96%
Skin irritation	-	0.7582	75.82%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6749	67.49%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5329	53.29%
skin sensitisation	-	0.6929	69.29%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4539	45.39%
Acute Oral Toxicity (c)	III	0.5830	58.30%
Estrogen receptor binding	-	0.4860	48.60%
Androgen receptor binding	-	0.5763	57.63%
Thyroid receptor binding	+	0.5408	54.08%
Glucocorticoid receptor binding	-	0.8774	87.74%
Aromatase binding	-	0.7892	78.92%
PPAR gamma	-	0.6435	64.35%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7687	76.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.35%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.67%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.96%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.72%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	80.90%	93.31%
CHEMBL1937	Q92769	Histone deacetylase 2	80.34%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584438
• LOTUS: LTS0270448
• wikiData: Q77368994