Streptoglyceride A

Details

• Internal ID: de269afb-1da8-4431-859b-57dc2dcd6f78
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
• InChI: InChI=1S/C15H22O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-5,12-13,16H,6-11H2,1H3/b3-2+,5-4+/t12-,13+,14-,15-/m0/s1
• InChI Key: FWYBDFAUXLZJHK-KONCKVPPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL24234853

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9194	91.94%
Caco-2	+	0.7750	77.50%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6994	69.94%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8886	88.86%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6655	66.55%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.7123	71.23%
CYP3A4 substrate	+	0.5689	56.89%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.9805	98.05%
CYP2C9 inhibition	-	0.9499	94.99%
CYP2C19 inhibition	-	0.8806	88.06%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.9141	91.41%
CYP2C8 inhibition	-	0.6840	68.40%
CYP inhibitory promiscuity	-	0.9536	95.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4614	46.14%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8716	87.16%
Skin irritation	-	0.7820	78.20%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	+	0.6381	63.81%
Human Ether-a-go-go-Related Gene inhibition	+	0.6890	68.90%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.8645	86.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7157	71.57%
Acute Oral Toxicity (c)	III	0.5582	55.82%
Estrogen receptor binding	+	0.5860	58.60%
Androgen receptor binding	-	0.5396	53.96%
Thyroid receptor binding	+	0.5224	52.24%
Glucocorticoid receptor binding	+	0.6316	63.16%
Aromatase binding	-	0.4920	49.20%
PPAR gamma	+	0.6070	60.70%
Honey bee toxicity	-	0.7705	77.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6920	69.20%

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	93.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.26%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.60%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.36%	97.47%
CHEMBL3837	P07711	Cathepsin L	82.90%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.13%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.62%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591180
• LOTUS: LTS0030504
• wikiData: Q105003716