Inflatin C

Details

• Internal ID: c4542c9d-928d-4b81-8f39-ebe139dea39f
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (5R,7S,8R)-5-hydroxy-4-methoxy-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
• SMILES (Canonical): CC1C(OC(C2=C1OC(=O)C=C2OC)O)C
• SMILES (Isomeric): C[C@@H]1[C@@H](O[C@H](C2=C1OC(=O)C=C2OC)O)C
• InChI: InChI=1S/C11H14O5/c1-5-6(2)15-11(13)9-7(14-3)4-8(12)16-10(5)9/h4-6,11,13H,1-3H3/t5-,6+,11-/m1/s1
• InChI Key: ZYSOIVWPFGMXCV-LJNABYEQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEBI:69272
• CHEMBL1824862
• Q27137611

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	+	0.5608	56.08%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8940	89.40%
P-glycoprotein inhibitior	-	0.8131	81.31%
P-glycoprotein substrate	-	0.8798	87.98%
CYP3A4 substrate	-	0.5371	53.71%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	-	0.9516	95.16%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	+	0.6738	67.38%
CYP2C8 inhibition	-	0.9035	90.35%
CYP inhibitory promiscuity	-	0.7144	71.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.4796	47.96%
Eye corrosion	-	0.9518	95.18%
Eye irritation	-	0.8744	87.44%
Skin irritation	-	0.6589	65.89%
Skin corrosion	-	0.9849	98.49%
Ames mutagenesis	+	0.5253	52.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.5926	59.26%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.9318	93.18%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6881	68.81%
Acute Oral Toxicity (c)	II	0.7069	70.69%
Estrogen receptor binding	-	0.4861	48.61%
Androgen receptor binding	+	0.5713	57.13%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	-	0.7179	71.79%
Aromatase binding	-	0.6331	63.31%
PPAR gamma	-	0.6089	60.89%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8457	84.57%

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	92.28%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.52%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.60%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.36%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.52%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	80.19%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53493987
• LOTUS: LTS0119395
• wikiData: Q27137611