2-(4,8-dimethylnona-1,3,7-trienyl)-2,3,9-trimethyl-3H-furo[3,2-c]chromen-4-one

Details

• Internal ID: 15d69b0f-aecb-415a-a532-bef577024ee0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2-(4,8-dimethylnona-1,3,7-trienyl)-2,3,9-trimethyl-3H-furo[3,2-c]chromen-4-one
• SMILES (Canonical): CC1C2=C(C3=C(C=CC=C3OC2=O)C)OC1(C)C=CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1C2=C(C3=C(C=CC=C3OC2=O)C)OC1(C)C=CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C25H30O3/c1-16(2)10-7-11-17(3)12-9-15-25(6)19(5)22-23(28-25)21-18(4)13-8-14-20(21)27-24(22)26/h8-10,12-15,19H,7,11H2,1-6H3
• InChI Key: MYDHIEBHOGWYCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₃
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.5252	52.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7475	74.75%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9657	96.57%
P-glycoprotein inhibitior	+	0.8529	85.29%
P-glycoprotein substrate	-	0.6293	62.93%
CYP3A4 substrate	+	0.6531	65.31%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8273	82.73%
CYP3A4 inhibition	-	0.6107	61.07%
CYP2C9 inhibition	+	0.6416	64.16%
CYP2C19 inhibition	+	0.7010	70.10%
CYP2D6 inhibition	-	0.7306	73.06%
CYP1A2 inhibition	+	0.8246	82.46%
CYP2C8 inhibition	+	0.4519	45.19%
CYP inhibitory promiscuity	+	0.7631	76.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5063	50.63%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8938	89.38%
Skin irritation	-	0.6514	65.14%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8981	89.81%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.6167	61.67%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4776	47.76%
Acute Oral Toxicity (c)	III	0.4632	46.32%
Estrogen receptor binding	+	0.8045	80.45%
Androgen receptor binding	+	0.6571	65.71%
Thyroid receptor binding	+	0.7470	74.70%
Glucocorticoid receptor binding	+	0.8479	84.79%
Aromatase binding	+	0.7764	77.64%
PPAR gamma	+	0.8243	82.43%
Honey bee toxicity	-	0.7827	78.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	97.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.96%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.53%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.93%	92.08%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.87%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.03%	99.17%

Plants that contains it

• Fragaria × ananassa
• Ipomoea nil
• Matthiola incana
• Nassauvia pyramidalis
• Petunia exserta
• Punica granatum
• Rubus parviflorus

Cross-Links

• PubChem: 163009330
• LOTUS: LTS0191892
• wikiData: Q104391015