[12-Hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate

Details

• Internal ID: 086fd198-465f-4754-a09f-90992606624c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
• InChI: InChI=1S/C22H36O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-23)10-6-8-18(3)14-15-26-20(5)24/h9-10,12,14,22-23,25H,6-8,11,13,15-16H2,1-5H3
• InChI Key: PQGMCBMSYRPHIV-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: 4.80
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9460	94.60%
Caco-2	+	0.4879	48.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8269	82.69%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9198	91.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8847	88.47%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8332	83.32%
CYP3A4 substrate	+	0.5708	57.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7744	77.44%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.8211	82.11%
CYP2C8 inhibition	-	0.8425	84.25%
CYP inhibitory promiscuity	-	0.8656	86.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7268	72.68%
Eye corrosion	-	0.9406	94.06%
Eye irritation	-	0.7861	78.61%
Skin irritation	-	0.8026	80.26%
Skin corrosion	-	0.9886	98.86%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3751	37.51%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.6458	64.58%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8824	88.24%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6540	65.40%
Acute Oral Toxicity (c)	IV	0.6027	60.27%
Estrogen receptor binding	+	0.5864	58.64%
Androgen receptor binding	-	0.7670	76.70%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7017	70.17%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9282	92.82%

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	95.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.69%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.01%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.97%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.26%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.17%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.97%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.40%	96.95%

Plants that contains it

• Grazielia serrata

Cross-Links

• PubChem: 163062353
• LOTUS: LTS0231891
• wikiData: Q105213222