Sporulosaldein C

Details

• Internal ID: ff3180bf-a0ef-46bf-8df8-2d9685dd118c
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-hydroxy-2-methoxy-3-methyl-6-(2-oxopropyl)benzaldehyde
• SMILES (Canonical): CC1=C(C=C(C(=C1OC)C=O)CC(=O)C)O
• SMILES (Isomeric): CC1=C(C=C(C(=C1OC)C=O)CC(=O)C)O
• InChI: InChI=1S/C12H14O4/c1-7(14)4-9-5-11(15)8(2)12(16-3)10(9)6-13/h5-6,15H,4H2,1-3H3
• InChI Key: GRXFZUMIOGAHCF-UHFFFAOYSA-N
• Popularity: 0 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): 63.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	+	0.9002	90.02%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9082	90.82%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.9569	95.69%
P-glycoprotein substrate	-	0.9231	92.31%
CYP3A4 substrate	-	0.5704	57.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7728	77.28%
CYP3A4 inhibition	-	0.7852	78.52%
CYP2C9 inhibition	-	0.9575	95.75%
CYP2C19 inhibition	+	0.5406	54.06%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.5981	59.81%
CYP2C8 inhibition	-	0.7142	71.42%
CYP inhibitory promiscuity	-	0.8410	84.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6453	64.53%
Carcinogenicity (trinary)	Non-required	0.6864	68.64%
Eye corrosion	-	0.8567	85.67%
Eye irritation	+	0.9597	95.97%
Skin irritation	-	0.8141	81.41%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6454	64.54%
Micronuclear	-	0.6726	67.26%
Hepatotoxicity	-	0.5314	53.14%
skin sensitisation	-	0.8159	81.59%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6546	65.46%
Acute Oral Toxicity (c)	II	0.4961	49.61%
Estrogen receptor binding	+	0.5563	55.63%
Androgen receptor binding	-	0.7476	74.76%
Thyroid receptor binding	-	0.7262	72.62%
Glucocorticoid receptor binding	-	0.6210	62.10%
Aromatase binding	-	0.5570	55.70%
PPAR gamma	-	0.5666	56.66%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	0.9229	92.29%

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	95.97%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.01%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.27%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682856
• LOTUS: LTS0008244
• wikiData: Q105016816