Inflatin D

Details

• Internal ID: 86191d29-b807-4941-b875-370281a6ae4e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (5S,7S,8R)-4-methoxy-5-[[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-5-yl]oxy]-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10-,11+,12+,21+,22+/m1/s1
• InChI Key: CGCDOVOCJQXOOK-QTTRIFOMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₉
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.15768240 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEBI:69273
• CHEMBL1824863
• Q27137612

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	+	0.5153	51.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6237	62.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9862	98.62%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6638	66.38%
P-glycoprotein inhibitior	+	0.8066	80.66%
P-glycoprotein substrate	-	0.8349	83.49%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.8020	80.20%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9278	92.78%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	+	0.8647	86.47%
CYP2C8 inhibition	-	0.8470	84.70%
CYP inhibitory promiscuity	-	0.6348	63.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5219	52.19%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.8326	83.26%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9803	98.03%
Ames mutagenesis	+	0.5753	57.53%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9438	94.38%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4576	45.76%
Acute Oral Toxicity (c)	II	0.5940	59.40%
Estrogen receptor binding	+	0.6970	69.70%
Androgen receptor binding	+	0.7977	79.77%
Thyroid receptor binding	+	0.5656	56.56%
Glucocorticoid receptor binding	+	0.7527	75.27%
Aromatase binding	+	0.6093	60.93%
PPAR gamma	+	0.6794	67.94%
Honey bee toxicity	-	0.8372	83.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	92.68%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.35%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.48%	92.94%
CHEMBL2581	P07339	Cathepsin D	82.47%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.32%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53493988
• LOTUS: LTS0179569
• wikiData: Q27137612