Isoeleutherol

Details

• Internal ID: c913dc73-d301-45ee-9062-441328c5813b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3S)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one
• SMILES (Canonical): CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
• SMILES (Isomeric): C[C@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
• InChI: InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m0/s1
• InChI Key: KNLHGXVYZRQSJZ-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• 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	+	0.9937	99.37%
Caco-2	+	0.6720	67.20%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6846	68.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8446	84.46%
OATP1B3 inhibitior	+	0.9002	90.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5569	55.69%
P-glycoprotein inhibitior	-	0.8891	88.91%
P-glycoprotein substrate	-	0.8649	86.49%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	-	0.5927	59.27%
CYP2C9 inhibition	+	0.7184	71.84%
CYP2C19 inhibition	+	0.6472	64.72%
CYP2D6 inhibition	-	0.6886	68.86%
CYP1A2 inhibition	+	0.9408	94.08%
CYP2C8 inhibition	-	0.7242	72.42%
CYP inhibitory promiscuity	+	0.6270	62.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4151	41.51%
Eye corrosion	-	0.9623	96.23%
Eye irritation	-	0.5399	53.99%
Skin irritation	-	0.7475	74.75%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	+	0.6563	65.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7027	70.27%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5319	53.19%
skin sensitisation	-	0.9011	90.11%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4574	45.74%
Acute Oral Toxicity (c)	II	0.6991	69.91%
Estrogen receptor binding	+	0.8639	86.39%
Androgen receptor binding	+	0.5804	58.04%
Thyroid receptor binding	-	0.6121	61.21%
Glucocorticoid receptor binding	+	0.5945	59.45%
Aromatase binding	+	0.7047	70.47%
PPAR gamma	-	0.6282	62.82%
Honey bee toxicity	-	0.8940	89.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9586	95.86%

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	94.34%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.97%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.62%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.36%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.11%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	84.36%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.85%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.90%	94.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.38%	92.94%

Plants that contains it

• Aloe lateritia
• Aloe occidentalis
• Eleutherine bulbosa

Cross-Links

• PubChem: 10800314
• LOTUS: LTS0246633
• wikiData: Q104252425