10-(3,7-Dimethylocta-1,6-dien-3-yl)-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one

Details

• Internal ID: df08e35a-07cc-4a3b-9976-f15f4de61703
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 10-(3,7-dimethylocta-1,6-dien-3-yl)-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
• SMILES (Canonical): CC(=CCCC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCCC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CC(O2)(C)C)C
• InChI: InChI=1S/C25H30O4/c1-8-25(6,14-9-10-16(2)3)20-22-17(11-12-19(26)28-22)21(27-7)18-13-15-24(4,5)29-23(18)20/h8,10-13,15H,1,9,14H2,2-7H3
• InChI Key: VUYJVFLUTXUTSL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.7132	71.32%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6599	65.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8441	84.41%
OATP1B3 inhibitior	+	0.8212	82.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9597	95.97%
P-glycoprotein inhibitior	+	0.8350	83.50%
P-glycoprotein substrate	-	0.5743	57.43%
CYP3A4 substrate	+	0.6361	63.61%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8202	82.02%
CYP3A4 inhibition	-	0.5241	52.41%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6729	67.29%
CYP2D6 inhibition	-	0.7459	74.59%
CYP1A2 inhibition	+	0.6319	63.19%
CYP2C8 inhibition	+	0.5498	54.98%
CYP inhibitory promiscuity	+	0.6051	60.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.6969	69.69%
Skin irritation	-	0.7452	74.52%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8440	84.40%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6106	61.06%
skin sensitisation	-	0.7221	72.21%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7600	76.00%
Acute Oral Toxicity (c)	III	0.6084	60.84%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.5902	59.02%
Thyroid receptor binding	+	0.7770	77.70%
Glucocorticoid receptor binding	+	0.7236	72.36%
Aromatase binding	+	0.6931	69.31%
PPAR gamma	+	0.7790	77.90%
Honey bee toxicity	-	0.6816	68.16%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	99.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.09%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.75%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.68%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.16%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.08%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.96%	97.28%

Plants that contains it

• Paramignya monophylla

Cross-Links

• PubChem: 15228829
• LOTUS: LTS0005535
• wikiData: Q105297517