[2-[6-Hydroxy-4-(hydroxymethyl)hex-4-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate

Details

• Internal ID: 2de7d634-6af5-42c4-9d43-d4de2d281a0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [2-[6-hydroxy-4-(hydroxymethyl)hex-4-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
• InChI: InChI=1S/C22H36O4/c1-18(2)8-5-9-19(3)10-6-12-22(17-26-20(4)25)13-7-11-21(16-24)14-15-23/h8,10,13-14,23-24H,5-7,9,11-12,15-17H2,1-4H3
• InChI Key: VOPVVWGGRWHKOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9403	94.03%
Caco-2	+	0.6048	60.48%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7382	73.82%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9018	90.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9490	94.90%
P-glycoprotein inhibitior	+	0.6080	60.80%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	+	0.5391	53.91%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.8400	84.00%
CYP2C9 inhibition	-	0.8100	81.00%
CYP2C19 inhibition	-	0.8767	87.67%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	-	0.8829	88.29%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7223	72.23%
Carcinogenicity (trinary)	Non-required	0.6853	68.53%
Eye corrosion	-	0.8855	88.55%
Eye irritation	-	0.6980	69.80%
Skin irritation	-	0.7506	75.06%
Skin corrosion	-	0.9882	98.82%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.5866	58.66%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8976	89.76%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6911	69.11%
Acute Oral Toxicity (c)	IV	0.6785	67.85%
Estrogen receptor binding	+	0.6409	64.09%
Androgen receptor binding	-	0.7457	74.57%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.5866	58.66%
Aromatase binding	-	0.5659	56.59%
PPAR gamma	+	0.6587	65.87%
Honey bee toxicity	-	0.8362	83.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.39%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.93%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.69%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.69%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.29%	89.34%

Plants that contains it

• Ageratina tristis

Cross-Links

• PubChem: 162993870
• LOTUS: LTS0103149
• wikiData: Q105290342