(3-Acetyloxy-3-formyl-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl) acetate

Details

• Internal ID: 4a1d02a6-ec31-46fc-801f-edf71238716e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (3-acetyloxy-3-formyl-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl) acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(C=COC(=O)C)(C=O)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(C=COC(=O)C)(C=O)OC(=O)C)C)C)C
• InChI: InChI=1S/C24H36O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-25,29-23(6)27)16-17-28-22(5)26/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3
• InChI Key: YVVTVCSKOONIRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 5
• 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	+	0.9714	97.14%
Caco-2	-	0.5331	53.31%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7596	75.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9874	98.74%
P-glycoprotein inhibitior	+	0.8059	80.59%
P-glycoprotein substrate	-	0.7778	77.78%
CYP3A4 substrate	+	0.5398	53.98%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.8690	86.90%
CYP2C9 inhibition	-	0.7801	78.01%
CYP2C19 inhibition	-	0.7633	76.33%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.7920	79.20%
CYP2C8 inhibition	-	0.7570	75.70%
CYP inhibitory promiscuity	-	0.8709	87.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5523	55.23%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.8244	82.44%
Eye irritation	-	0.8538	85.38%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8993	89.93%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6398	63.98%
skin sensitisation	+	0.4909	49.09%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5990	59.90%
Acute Oral Toxicity (c)	IV	0.6397	63.97%
Estrogen receptor binding	-	0.5223	52.23%
Androgen receptor binding	-	0.6297	62.97%
Thyroid receptor binding	+	0.6174	61.74%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6176	61.76%
PPAR gamma	+	0.6561	65.61%
Honey bee toxicity	-	0.7379	73.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	95.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.62%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.68%	89.34%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.45%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%

Plants that contains it

• Salvia montbretii

Cross-Links

• PubChem: 73837892
• LOTUS: LTS0107367
• wikiData: Q105178089