Stereumin L

Details

• Internal ID: 55a05595-9de8-4985-b54a-9856e269e41a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,8S,9R,13S)-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-4,11-diene-3,6-dione
• InChI: InChI=1S/C15H18O3/c1-7-4-5-10-8(2)6-11(16)12-9(3)15(17)18-14(7)13(10)12/h4,8,10,13-14H,5-6H2,1-3H3/t8-,10+,13-,14-/m0/s1
• InChI Key: GSNXYVKGBWUYDH-HNGHSSNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8363	83.63%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9720	97.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7876	78.76%
P-glycoprotein inhibitior	-	0.8668	86.68%
P-glycoprotein substrate	-	0.8396	83.96%
CYP3A4 substrate	-	0.5241	52.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.7126	71.26%
CYP2C9 inhibition	-	0.8951	89.51%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6507	65.07%
CYP2C8 inhibition	-	0.9451	94.51%
CYP inhibitory promiscuity	-	0.8457	84.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.7980	79.80%
Skin irritation	+	0.5097	50.97%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4826	48.26%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6135	61.35%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7043	70.43%
Acute Oral Toxicity (c)	III	0.6239	62.39%
Estrogen receptor binding	-	0.6203	62.03%
Androgen receptor binding	+	0.5552	55.52%
Thyroid receptor binding	-	0.7364	73.64%
Glucocorticoid receptor binding	-	0.5240	52.40%
Aromatase binding	-	0.8328	83.28%
PPAR gamma	-	0.6535	65.35%
Honey bee toxicity	-	0.8305	83.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.15%	86.00%
CHEMBL2581	P07339	Cathepsin D	87.79%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.66%	93.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.25%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.10%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.34%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586862
• LOTUS: LTS0253461
• wikiData: Q77516328