Sporulosaldein D

Details

• Internal ID: dcaaf75d-2292-4d5f-9569-1dbb289d944d
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: 6-hydroxy-8-methoxy-3-methyl-1H-isochromene-7-carbaldehyde
• InChI: InChI=1S/C12H12O4/c1-7-3-8-4-11(14)9(5-13)12(15-2)10(8)6-16-7/h3-5,14H,6H2,1-2H3
• InChI Key: VOLFZRRAMSPGCY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7323	73.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7275	72.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9837	98.37%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8032	80.32%
P-glycoprotein inhibitior	-	0.9664	96.64%
P-glycoprotein substrate	-	0.9213	92.13%
CYP3A4 substrate	-	0.5184	51.84%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8115	81.15%
CYP3A4 inhibition	+	0.5657	56.57%
CYP2C9 inhibition	-	0.6039	60.39%
CYP2C19 inhibition	+	0.8666	86.66%
CYP2D6 inhibition	-	0.7925	79.25%
CYP1A2 inhibition	+	0.9498	94.98%
CYP2C8 inhibition	-	0.7932	79.32%
CYP inhibitory promiscuity	+	0.8018	80.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9131	91.31%
Carcinogenicity (trinary)	Non-required	0.7301	73.01%
Eye corrosion	-	0.9764	97.64%
Eye irritation	+	0.9225	92.25%
Skin irritation	-	0.6652	66.52%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7404	74.04%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7100	71.00%
Acute Oral Toxicity (c)	III	0.4654	46.54%
Estrogen receptor binding	+	0.8436	84.36%
Androgen receptor binding	-	0.5160	51.60%
Thyroid receptor binding	-	0.5301	53.01%
Glucocorticoid receptor binding	-	0.6443	64.43%
Aromatase binding	-	0.5638	56.38%
PPAR gamma	+	0.8462	84.62%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9553	95.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.01%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.76%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.09%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.85%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	85.52%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.95%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.27%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.62%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.49%	94.80%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL3194	P02766	Transthyretin	80.45%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.17%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682857
• LOTUS: LTS0022310
• wikiData: Q105290244