Sporulosaldein E

Details

• Internal ID: 6397a14a-8ba1-491e-b4a3-ae20a77299bd
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-1H-isochromene-7-carbaldehyde
• InChI: InChI=1S/C12H14O4/c1-7-3-8-4-11(14)9(5-13)12(15-2)10(8)6-16-7/h4-5,7,14H,3,6H2,1-2H3/t7-/m0/s1
• InChI Key: TYLXVDDUSIFWMY-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-1H-isochromene-7-carbaldehyde
• RefChem:185051
• CHEBI:207552

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.8484	84.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7499	74.99%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9477	94.77%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	+	0.5068	50.68%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7718	77.18%
CYP3A4 inhibition	+	0.6028	60.28%
CYP2C9 inhibition	-	0.6378	63.78%
CYP2C19 inhibition	+	0.6813	68.13%
CYP2D6 inhibition	-	0.7938	79.38%
CYP1A2 inhibition	+	0.8951	89.51%
CYP2C8 inhibition	-	0.8273	82.73%
CYP inhibitory promiscuity	-	0.6386	63.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9823	98.23%
Eye irritation	+	0.8071	80.71%
Skin irritation	-	0.7529	75.29%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4948	49.48%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8536	85.36%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7252	72.52%
Acute Oral Toxicity (c)	III	0.5024	50.24%
Estrogen receptor binding	+	0.6592	65.92%
Androgen receptor binding	-	0.5745	57.45%
Thyroid receptor binding	-	0.6321	63.21%
Glucocorticoid receptor binding	-	0.7220	72.20%
Aromatase binding	-	0.8387	83.87%
PPAR gamma	+	0.6326	63.26%
Honey bee toxicity	-	0.8519	85.19%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9454	94.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.30%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.23%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.76%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.73%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	83.41%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.35%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.35%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.80%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.10%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682858
• LOTUS: LTS0230931
• wikiData: Q105267406