Saccharonol B

Details

• Internal ID: 41f31b04-2e69-44c0-bf99-e7c3fc9d984a
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 7,8-dihydroxy-6-methoxy-3-methylisochromen-1-one
• SMILES (Canonical): CC1=CC2=CC(=C(C(=C2C(=O)O1)O)O)OC
• SMILES (Isomeric): CC1=CC2=CC(=C(C(=C2C(=O)O1)O)O)OC
• InChI: InChI=1S/C11H10O5/c1-5-3-6-4-7(15-2)9(12)10(13)8(6)11(14)16-5/h3-4,12-13H,1-2H3
• InChI Key: GNASOKGITJTIEF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 7,8-dihydroxy-6-methoxy-3-methylisochromen-1-one
• RefChem:180755
• CHEBI:223126
• 6-methoxyl-7,8-dihydroxy-3-methyl-isocoumarin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8884	88.84%
Caco-2	+	0.5456	54.56%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6991	69.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8788	87.88%
P-glycoprotein inhibitior	-	0.8924	89.24%
P-glycoprotein substrate	-	0.8951	89.51%
CYP3A4 substrate	-	0.5302	53.02%
CYP2C9 substrate	-	0.5683	56.83%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.9591	95.91%
CYP2C19 inhibition	-	0.8430	84.30%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	+	0.8123	81.23%
CYP2C8 inhibition	-	0.7285	72.85%
CYP inhibitory promiscuity	-	0.7384	73.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	-	0.9726	97.26%
Eye irritation	+	0.8653	86.53%
Skin irritation	-	0.6452	64.52%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7691	76.91%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7160	71.60%
Acute Oral Toxicity (c)	II	0.4999	49.99%
Estrogen receptor binding	+	0.5607	56.07%
Androgen receptor binding	+	0.6003	60.03%
Thyroid receptor binding	-	0.6636	66.36%
Glucocorticoid receptor binding	-	0.4665	46.65%
Aromatase binding	+	0.5606	56.06%
PPAR gamma	+	0.6596	65.96%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9303	93.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.67%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.19%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.50%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	84.97%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.35%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73211861
• LOTUS: LTS0232711
• wikiData: Q104167306