[13-Acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate

Details

• Internal ID: 6c2e6413-d889-4c17-809a-eae25fb2cd71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
• IUPAC Name: [13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate
• InChI: InChI=1S/C38H60O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(41)46-34-25(3)37(44)28-21-24(2)33(42)36(28,43)22-27(23-39)31(48-45)30(37)32-35(5,6)38(32,34)47-26(4)40/h21-22,25,28,30-32,34,39,43-45H,7-20,23H2,1-6H3
• InChI Key: FQFQITFMDONOLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₀
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.41864811 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.00
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9559	95.59%
Caco-2	-	0.8257	82.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7250	72.50%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.7911	79.11%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5843	58.43%
BSEP inhibitior	+	0.8697	86.97%
P-glycoprotein inhibitior	+	0.7635	76.35%
P-glycoprotein substrate	+	0.6979	69.79%
CYP3A4 substrate	+	0.6876	68.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9117	91.17%
CYP3A4 inhibition	-	0.8002	80.02%
CYP2C9 inhibition	+	0.5943	59.43%
CYP2C19 inhibition	-	0.8500	85.00%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	+	0.6872	68.72%
CYP inhibitory promiscuity	-	0.7743	77.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6517	65.17%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.5804	58.04%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6669	66.69%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.8270	82.70%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5780	57.80%
Acute Oral Toxicity (c)	III	0.5657	56.57%
Estrogen receptor binding	+	0.7769	77.69%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	-	0.5579	55.79%
Glucocorticoid receptor binding	+	0.6440	64.40%
Aromatase binding	+	0.6321	63.21%
PPAR gamma	+	0.6165	61.65%
Honey bee toxicity	-	0.8224	82.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7129	71.29%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	98.71%	97.79%
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	96.53%	98.03%
CHEMBL3045	P05771	Protein kinase C beta	93.01%	97.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.96%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.80%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	86.42%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.44%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.55%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.53%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.98%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.68%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	82.61%	92.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.52%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.74%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.72%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.30%	90.08%

Plants that contains it

• Triadica sebifera

Cross-Links

• PubChem: 163014352
• LOTUS: LTS0272043
• wikiData: Q104999623