[2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate

Details

• Internal ID: 84a5443f-cddc-4c40-93d2-62e7f6e771ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate
• InChI: InChI=1S/C29H40O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+
• InChI Key: UCHDEFJNGJCEHE-JWIKZEKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₃
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.29774513 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 8.28
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6065	60.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7484	74.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9869	98.69%
P-glycoprotein inhibitior	+	0.9533	95.33%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.7465	74.65%
CYP2C9 inhibition	-	0.5518	55.18%
CYP2C19 inhibition	+	0.8297	82.97%
CYP2D6 inhibition	-	0.7921	79.21%
CYP1A2 inhibition	-	0.5477	54.77%
CYP2C8 inhibition	+	0.5552	55.52%
CYP inhibitory promiscuity	+	0.5522	55.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9170	91.70%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6258	62.58%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	+	0.7778	77.78%
Androgen receptor binding	-	0.5512	55.12%
Thyroid receptor binding	+	0.6448	64.48%
Glucocorticoid receptor binding	+	0.7425	74.25%
Aromatase binding	+	0.5356	53.56%
PPAR gamma	+	0.7622	76.22%
Honey bee toxicity	-	0.6875	68.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.88%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.53%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.92%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.60%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.39%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.32%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.89%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.93%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.68%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.61%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102172615
• LOTUS: LTS0241324
• wikiData: Q104400482