[2-oxo-7-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-3H-1-benzofuran-5-yl] acetate

Details

• Internal ID: 1713d819-a56b-49e0-93b5-12282a157b82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [2-oxo-7-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-3H-1-benzofuran-5-yl] acetate
• InChI: InChI=1S/C31H42O4/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-27-19-29(34-26(6)32)20-28-21-30(33)35-31(27)28/h11,13,15,17,19-20H,7-10,12,14,16,18,21H2,1-6H3
• InChI Key: CAHNZEPESFYOFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.30830982 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.15
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.6156	61.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8011	80.11%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.8446	84.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9721	97.21%
P-glycoprotein inhibitior	+	0.9093	90.93%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8236	82.36%
CYP3A4 inhibition	+	0.5079	50.79%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7284	72.84%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	+	0.7870	78.70%
CYP2C8 inhibition	-	0.8519	85.19%
CYP inhibitory promiscuity	+	0.5858	58.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7904	79.04%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7410	74.10%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6816	68.16%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6603	66.03%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6730	67.30%
Acute Oral Toxicity (c)	III	0.5126	51.26%
Estrogen receptor binding	+	0.7334	73.34%
Androgen receptor binding	-	0.4834	48.34%
Thyroid receptor binding	-	0.5137	51.37%
Glucocorticoid receptor binding	+	0.6961	69.61%
Aromatase binding	+	0.5592	55.92%
PPAR gamma	+	0.6550	65.50%
Honey bee toxicity	-	0.6633	66.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	98.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.38%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.47%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.98%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.56%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%

Plants that contains it

• Iryanthera grandis

Cross-Links

• PubChem: 162820194
• LOTUS: LTS0139420
• wikiData: Q103817194