[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate

Details

• Internal ID: 62d4422a-6632-4df0-81c6-908faa13770d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=COC(=O)C)C=COC(=O)C)C=O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C\CC/C(=C\OC(=O)C)/C=C/OC(=O)C)/C=O)/C)C
• InChI: InChI=1S/C24H34O5/c1-19(2)9-6-10-20(3)11-7-12-23(17-25)13-8-14-24(18-29-22(5)27)15-16-28-21(4)26/h9,11,13,15-18H,6-8,10,12,14H2,1-5H3/b16-15+,20-11+,23-13+,24-18+
• InChI Key: NTRHQXONGRWBSG-DYVXZGHFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.89
• 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	+	0.9820	98.20%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6927	69.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.8985	89.85%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9894	98.94%
P-glycoprotein inhibitior	+	0.9054	90.54%
P-glycoprotein substrate	-	0.8224	82.24%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.7911	79.11%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.7492	74.92%
CYP inhibitory promiscuity	-	0.8192	81.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.6649	66.49%
Eye corrosion	-	0.6198	61.98%
Eye irritation	-	0.9280	92.80%
Skin irritation	+	0.5737	57.37%
Skin corrosion	-	0.9901	99.01%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8790	87.90%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5396	53.96%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	+	0.5942	59.42%
Androgen receptor binding	-	0.7312	73.12%
Thyroid receptor binding	+	0.5629	56.29%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5249	52.49%
Honey bee toxicity	-	0.8496	84.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
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
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.85%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.25%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.56%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.16%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.26%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426645
• LOTUS: LTS0143224
• wikiData: Q105185612