Rosellisin aldehyde

Details

• Internal ID: 82d1ed5e-1279-40ea-866d-d948bececd9d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: methyl (E)-3-[3-formyl-5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
• SMILES (Canonical): COC1=C(C(=O)OC(=C1C=O)C=CC(=O)OC)CO
• SMILES (Isomeric): COC1=C(C(=O)OC(=C1C=O)/C=C/C(=O)OC)CO
• InChI: InChI=1S/C12H12O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-5,14H,6H2,1-2H3/b4-3+
• InChI Key: DATBPJHLCDVQPV-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₇
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.05830272 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9286	92.86%
Caco-2	+	0.6805	68.05%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8338	83.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7856	78.56%
P-glycoprotein inhibitior	-	0.8806	88.06%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	+	0.5122	51.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.7151	71.51%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	-	0.5993	59.93%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8237	82.37%
CYP2C8 inhibition	-	0.7951	79.51%
CYP inhibitory promiscuity	-	0.6897	68.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8281	82.81%
Carcinogenicity (trinary)	Non-required	0.7534	75.34%
Eye corrosion	-	0.9557	95.57%
Eye irritation	+	0.5244	52.44%
Skin irritation	-	0.7259	72.59%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6263	62.63%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.5319	53.19%
skin sensitisation	-	0.6906	69.06%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5826	58.26%
Acute Oral Toxicity (c)	III	0.5619	56.19%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.6489	64.89%
Thyroid receptor binding	-	0.7010	70.10%
Glucocorticoid receptor binding	+	0.5924	59.24%
Aromatase binding	+	0.8235	82.35%
PPAR gamma	+	0.5225	52.25%
Honey bee toxicity	-	0.9186	91.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8347	83.47%

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	94.23%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.81%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.24%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.32%	86.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.85%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	86.03%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.81%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.45%	86.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11108341
• LOTUS: LTS0173777
• wikiData: Q104399706