2,6-Dimethyl-9-(2-methyl-5-oxopyrano[3,2-c]chromen-2-yl)nona-2,6-dienal

Details

• Internal ID: dd1d3c64-3359-467d-b294-35c6bb559813
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2,6-dimethyl-9-(2-methyl-5-oxopyrano[3,2-c]chromen-2-yl)nona-2,6-dienal
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3OC2=O)C)CCC=C(C)C=O
• SMILES (Isomeric): CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3OC2=O)C)CCC=C(C)C=O
• InChI: InChI=1S/C24H26O4/c1-17(8-6-9-18(2)16-25)10-7-14-24(3)15-13-20-22(28-24)19-11-4-5-12-21(19)27-23(20)26/h4-5,9-13,15-16H,6-8,14H2,1-3H3
• InChI Key: PIQNDZNEMYTFJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₄
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	-	0.6176	61.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7845	78.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7770	77.70%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9833	98.33%
P-glycoprotein inhibitior	+	0.8918	89.18%
P-glycoprotein substrate	+	0.5064	50.64%
CYP3A4 substrate	+	0.6722	67.22%
CYP2C9 substrate	-	0.5922	59.22%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.6812	68.12%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.7265	72.65%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.5762	57.62%
CYP2C8 inhibition	-	0.5871	58.71%
CYP inhibitory promiscuity	-	0.7601	76.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6870	68.70%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8775	87.75%
Skin irritation	-	0.7089	70.89%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9464	94.64%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7876	78.76%
Acute Oral Toxicity (c)	III	0.5041	50.41%
Estrogen receptor binding	+	0.6686	66.86%
Androgen receptor binding	+	0.6271	62.71%
Thyroid receptor binding	+	0.5410	54.10%
Glucocorticoid receptor binding	+	0.7042	70.42%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.7818	78.18%
Honey bee toxicity	-	0.7617	76.17%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.38%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.71%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.09%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.48%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.12%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.82%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%

Plants that contains it

• Ferula communis

Cross-Links

• PubChem: 163038931
• LOTUS: LTS0236072
• wikiData: Q105138014