Isofusidienol C

Details

• Internal ID: eeb2b79b-d9b5-429c-b9b2-b1291a832ef1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 10-hydroxy-8-methyl-11-oxo-4,5-dihydrooxepino[4,5-b]chromene-1-carboxylate
• InChI: InChI=1S/C16H14O6/c1-8-5-10(17)14-12(6-8)22-11-3-4-21-7-9(16(19)20-2)13(11)15(14)18/h5-7,17H,3-4H2,1-2H3
• InChI Key: AHYBNBVRJMUCOW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9750	97.50%
Caco-2	+	0.8527	85.27%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8454	84.54%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6395	63.95%
P-glycoprotein inhibitior	-	0.6138	61.38%
P-glycoprotein substrate	-	0.8241	82.41%
CYP3A4 substrate	+	0.5879	58.79%
CYP2C9 substrate	+	0.6305	63.05%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.5617	56.17%
CYP2C9 inhibition	-	0.6222	62.22%
CYP2C19 inhibition	+	0.5696	56.96%
CYP2D6 inhibition	-	0.6854	68.54%
CYP1A2 inhibition	+	0.5840	58.40%
CYP2C8 inhibition	+	0.5327	53.27%
CYP inhibitory promiscuity	-	0.6429	64.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9814	98.14%
Eye irritation	+	0.5389	53.89%
Skin irritation	-	0.8093	80.93%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.5564	55.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5900	59.00%
Micronuclear	-	0.5267	52.67%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7745	77.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6692	66.92%
Acute Oral Toxicity (c)	II	0.4825	48.25%
Estrogen receptor binding	+	0.7595	75.95%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	-	0.6964	69.64%
Glucocorticoid receptor binding	+	0.8071	80.71%
Aromatase binding	+	0.6410	64.10%
PPAR gamma	+	0.7155	71.55%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9137	91.37%

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	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.95%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	86.61%	91.49%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.15%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.32%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.75%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.68%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.04%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.09%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24787526
• LOTUS: LTS0050019
• wikiData: Q103816133