Isoedultin

Details

• Internal ID: 5e9d957e-ad4c-4f34-9374-72c7070b2e4f
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C
• InChI: InChI=1S/C21H22O7/c1-6-11(2)20(24)28-21(4,5)19-18(25-12(3)22)16-14(26-19)9-7-13-8-10-15(23)27-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
• InChI Key: UGPGHYBHAGRUHW-JZWAJAMXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₇
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13655304 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 43043-08-9
• AKOS040763573
• FS-8361

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.5396	53.96%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8980	89.80%
P-glycoprotein inhibitior	+	0.8424	84.24%
P-glycoprotein substrate	-	0.7533	75.33%
CYP3A4 substrate	+	0.5550	55.50%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	+	0.7792	77.92%
CYP2C9 inhibition	-	0.5085	50.85%
CYP2C19 inhibition	+	0.8290	82.90%
CYP2D6 inhibition	-	0.8490	84.90%
CYP1A2 inhibition	+	0.5707	57.07%
CYP2C8 inhibition	-	0.6356	63.56%
CYP inhibitory promiscuity	+	0.8479	84.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.5395	53.95%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8765	87.65%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8114	81.14%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	-	0.6491	64.91%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4616	46.16%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	+	0.7862	78.62%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6972	69.72%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	+	0.6453	64.53%
Honey bee toxicity	-	0.7329	73.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.64%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.49%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.13%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.51%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

• Cicuta virosa

Cross-Links

• PubChem: 12310961
• LOTUS: LTS0237993
• wikiData: Q105272490