Streptoglyceride B

Details

• Internal ID: 99fa1a24-b29a-4565-804f-25e11510e324
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-ol
• InChI: InChI=1S/C15H20O4/c1-2-3-4-5-6-8-15-13-12(7-9-18-15)17-10-14(13,16)11-19-15/h2-6,8,12-13,16H,7,9-11H2,1H3/b3-2+,5-4+,8-6+/t12-,13+,14-,15-/m0/s1
• InChI Key: BUGIOXBGPVUSDA-NLFWURSKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL24234861

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9358	93.58%
Caco-2	+	0.6304	63.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6799	67.99%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7773	77.73%
P-glycoprotein inhibitior	-	0.8915	89.15%
P-glycoprotein substrate	-	0.7990	79.90%
CYP3A4 substrate	+	0.5659	56.59%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.9851	98.51%
CYP2C9 inhibition	-	0.9574	95.74%
CYP2C19 inhibition	-	0.9016	90.16%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.8882	88.82%
CYP2C8 inhibition	-	0.7990	79.90%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4565	45.65%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.9050	90.50%
Skin irritation	-	0.7978	79.78%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	+	0.5781	57.81%
Human Ether-a-go-go-Related Gene inhibition	-	0.4163	41.63%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.8838	88.38%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7020	70.20%
Acute Oral Toxicity (c)	III	0.5327	53.27%
Estrogen receptor binding	+	0.6412	64.12%
Androgen receptor binding	-	0.5708	57.08%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5471	54.71%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5625	56.25%
Honey bee toxicity	-	0.7562	75.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7089	70.89%

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	90.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.29%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.02%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	86.02%	95.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.31%	97.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.40%	89.05%
CHEMBL1937	Q92769	Histone deacetylase 2	80.38%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591181
• LOTUS: LTS0149981
• wikiData: Q104946079