Isofusidienol B

Details

• Internal ID: fdcc287a-184d-4fee-86bf-34a1b1c4cf8a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 10-hydroxy-8-(hydroxymethyl)-11-oxooxepino[4,5-b]chromene-1-carboxylate
• InChI: InChI=1S/C16H12O7/c1-21-16(20)9-7-22-3-2-11-13(9)15(19)14-10(18)4-8(6-17)5-12(14)23-11/h2-5,7,17-18H,6H2,1H3
• InChI Key: GGWBJXGYEZBMPH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9298	92.98%
Caco-2	-	0.6324	63.24%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7613	76.13%
OATP2B1 inhibitior	-	0.5775	57.75%
OATP1B1 inhibitior	+	0.8338	83.38%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5416	54.16%
P-glycoprotein inhibitior	-	0.6540	65.40%
P-glycoprotein substrate	-	0.6616	66.16%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	0.5831	58.31%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.6453	64.53%
CYP2C9 inhibition	+	0.7032	70.32%
CYP2C19 inhibition	+	0.6532	65.32%
CYP2D6 inhibition	-	0.7559	75.59%
CYP1A2 inhibition	-	0.5998	59.98%
CYP2C8 inhibition	+	0.5766	57.66%
CYP inhibitory promiscuity	+	0.6908	69.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.9811	98.11%
Eye irritation	+	0.5307	53.07%
Skin irritation	-	0.7749	77.49%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7333	73.33%
Micronuclear	+	0.6674	66.74%
Hepatotoxicity	-	0.7573	75.73%
skin sensitisation	-	0.8369	83.69%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6380	63.80%
Acute Oral Toxicity (c)	II	0.4017	40.17%
Estrogen receptor binding	+	0.7386	73.86%
Androgen receptor binding	+	0.7163	71.63%
Thyroid receptor binding	-	0.6932	69.32%
Glucocorticoid receptor binding	+	0.8490	84.90%
Aromatase binding	+	0.8082	80.82%
PPAR gamma	+	0.7289	72.89%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9465	94.65%

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	98.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.50%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.91%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.91%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.59%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.20%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.15%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24787647
• LOTUS: LTS0068124
• wikiData: Q77490329