Scalpturan

Details

• Internal ID: e470d0b2-19c8-4bbd-ad24-94183ea73c2e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3,5-dihydroxy-6-methoxy-3-methyl-1H-isochromen-4-one
• SMILES (Canonical): CC1(C(=O)C2=C(CO1)C=CC(=C2O)OC)O
• SMILES (Isomeric): CC1(C(=O)C2=C(CO1)C=CC(=C2O)OC)O
• InChI: InChI=1S/C11H12O5/c1-11(14)10(13)8-6(5-16-11)3-4-7(15-2)9(8)12/h3-4,12,14H,5H2,1-2H3
• InChI Key: NJMLRQVWOPGDSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8961	89.61%
Caco-2	+	0.7010	70.10%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7074	70.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8875	88.75%
P-glycoprotein inhibitior	-	0.9639	96.39%
P-glycoprotein substrate	-	0.8660	86.60%
CYP3A4 substrate	+	0.5888	58.88%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.7984	79.84%
CYP2C9 inhibition	-	0.6897	68.97%
CYP2C19 inhibition	-	0.6249	62.49%
CYP2D6 inhibition	-	0.8188	81.88%
CYP1A2 inhibition	+	0.7112	71.12%
CYP2C8 inhibition	-	0.7582	75.82%
CYP inhibitory promiscuity	-	0.7381	73.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6917	69.17%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.6110	61.10%
Skin irritation	-	0.6961	69.61%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5355	53.55%
Micronuclear	+	0.5574	55.74%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9040	90.40%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5592	55.92%
Acute Oral Toxicity (c)	III	0.5881	58.81%
Estrogen receptor binding	-	0.5289	52.89%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6385	63.85%
Glucocorticoid receptor binding	-	0.6463	64.63%
Aromatase binding	-	0.7085	70.85%
PPAR gamma	-	0.5283	52.83%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	+	0.9108	91.08%

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	98.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.19%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.17%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.56%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.59%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.68%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129688103
• LOTUS: LTS0031766
• wikiData: Q77384481