Stereumin E

Details

• Internal ID: 3a0a4b5c-5cd8-4552-a700-b552e564b12e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2R,9S,10R,12S,14R)-2,6,10-trimethyl-8,11-dioxatetracyclo[7.4.1.05,14.010,12]tetradec-5-ene-4,7-dione
• InChI: InChI=1S/C15H18O4/c1-6-4-9(16)11-7(2)14(17)18-13-12(11)8(6)5-10-15(13,3)19-10/h6,8,10,12-13H,4-5H2,1-3H3/t6-,8+,10+,12-,13+,15-/m1/s1
• InChI Key: QQAVMPULQLQIEJ-PYTFTVEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 4
• 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	+	0.9852	98.52%
Caco-2	+	0.7340	73.40%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6366	63.66%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8846	88.46%
P-glycoprotein inhibitior	-	0.7064	70.64%
P-glycoprotein substrate	-	0.7248	72.48%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.6467	64.67%
CYP2C9 inhibition	-	0.9260	92.60%
CYP2C19 inhibition	-	0.9077	90.77%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.7678	76.78%
CYP2C8 inhibition	-	0.8948	89.48%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5001	50.01%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.7592	75.92%
Skin irritation	-	0.5541	55.41%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6100	61.00%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7236	72.36%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6890	68.90%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	+	0.7473	74.73%
Androgen receptor binding	+	0.6120	61.20%
Thyroid receptor binding	-	0.5567	55.67%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6610	66.10%
PPAR gamma	-	0.5272	52.72%
Honey bee toxicity	-	0.7561	75.61%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.75%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.37%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.36%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	84.66%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.00%	93.56%
CHEMBL1902	P62942	FK506-binding protein 1A	80.43%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101855160
• LOTUS: LTS0175207
• wikiData: Q105225711