Streptoglyceride C

Details

• Internal ID: 9433a0af-3c99-408d-af97-9bd12c277b62
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1S,4S,7S,11R)-7-[(3E,5E)-hepta-3,5-dienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-yl] 2-aminobenzoate
• InChI: InChI=1S/C22H27NO5/c1-2-3-4-5-8-12-22-19-18(11-13-26-22)25-14-21(19,15-27-22)28-20(24)16-9-6-7-10-17(16)23/h2-7,9-10,18-19H,8,11-15,23H2,1H3/b3-2+,5-4+/t18-,19+,21-,22-/m0/s1
• InChI Key: VBMCKMSEFYEVBY-ZWBARIEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₇NO₅
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.18892296 g/mol
• Topological Polar Surface Area (TPSA): 80.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• SCHEMBL24234865

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	+	0.5995	59.95%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7202	72.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8054	80.54%
P-glycoprotein inhibitior	+	0.7056	70.56%
P-glycoprotein substrate	+	0.5126	51.26%
CYP3A4 substrate	+	0.6425	64.25%
CYP2C9 substrate	-	0.8073	80.73%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.7565	75.65%
CYP2C9 inhibition	-	0.7778	77.78%
CYP2C19 inhibition	+	0.6234	62.34%
CYP2D6 inhibition	-	0.8043	80.43%
CYP1A2 inhibition	-	0.5234	52.34%
CYP2C8 inhibition	+	0.6834	68.34%
CYP inhibitory promiscuity	+	0.6709	67.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4033	40.33%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.8094	80.94%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	+	0.5103	51.03%
Human Ether-a-go-go-Related Gene inhibition	+	0.8488	84.88%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7880	78.80%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6963	69.63%
Acute Oral Toxicity (c)	III	0.6027	60.27%
Estrogen receptor binding	+	0.8714	87.14%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	+	0.6233	62.33%
Glucocorticoid receptor binding	+	0.5982	59.82%
Aromatase binding	+	0.7344	73.44%
PPAR gamma	+	0.6060	60.60%
Honey bee toxicity	-	0.8005	80.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9133	91.33%

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.04%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL5028	O14672	ADAM10	83.45%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.28%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591183
• LOTUS: LTS0138275
• wikiData: Q105283351