[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate

Details

• Internal ID: e5dd74a1-05d5-4c7b-9d58-412a414b400e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
• InChI: InChI=1S/C24H38O5/c1-9-24(8,27)16-23(29-21(7)26)15-19(5)14-22(28-20(6)25)13-18(4)12-10-11-17(2)3/h9,11,13,15,22-23,27H,1,10,12,14,16H2,2-8H3/b18-13+,19-15+/t22-,23-,24-/m1/s1
• InChI Key: FRODFPSMCRXVNY-GKPGKSNJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	-	0.5611	56.11%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.8998	89.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7808	78.08%
P-glycoprotein inhibitior	+	0.6019	60.19%
P-glycoprotein substrate	-	0.8599	85.99%
CYP3A4 substrate	+	0.5811	58.11%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7360	73.60%
CYP2C9 inhibition	-	0.8026	80.26%
CYP2C19 inhibition	-	0.8179	81.79%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.8155	81.55%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5415	54.15%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.8544	85.44%
Eye irritation	-	0.8368	83.68%
Skin irritation	+	0.7203	72.03%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.6151	61.51%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5157	51.57%
skin sensitisation	+	0.5578	55.78%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8087	80.87%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	-	0.4903	49.03%
Androgen receptor binding	-	0.5249	52.49%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	+	0.5808	58.08%
Aromatase binding	+	0.6295	62.95%
PPAR gamma	+	0.6197	61.97%
Honey bee toxicity	-	0.6793	67.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9668	96.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.27%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.05%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.59%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.22%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.72%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.60%	100.00%

Plants that contains it

• Geigeria burkei

Cross-Links

• PubChem: 93061254
• LOTUS: LTS0069742
• wikiData: Q105000329