[1,6-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate

Details

• Internal ID: 5039a8e0-6f93-45fd-a7cf-186b36f1ce90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
• IUPAC Name: [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
• InChI: InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3
• InChI Key: AKFIXMYXISUTAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	-	0.7452	74.52%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8235	82.35%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9112	91.12%
P-glycoprotein inhibitior	+	0.7729	77.29%
P-glycoprotein substrate	+	0.5701	57.01%
CYP3A4 substrate	+	0.6632	66.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.7311	73.11%
CYP2C9 inhibition	+	0.5636	56.36%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.8689	86.89%
CYP2C8 inhibition	+	0.4838	48.38%
CYP inhibitory promiscuity	-	0.7492	74.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.6649	66.49%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5483	54.83%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	-	0.7710	77.10%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7324	73.24%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	+	0.7207	72.07%
Androgen receptor binding	+	0.7187	71.87%
Thyroid receptor binding	+	0.5672	56.72%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	+	0.7367	73.67%
PPAR gamma	+	0.6126	61.26%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9416	94.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.46%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.79%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	94.58%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	92.59%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.53%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.60%	91.07%
CHEMBL202	P00374	Dihydrofolate reductase	86.97%	89.92%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.46%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.30%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.56%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.55%	96.47%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.39%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Croton tiglium

Cross-Links

• PubChem: 73695165
• LOTUS: LTS0043696
• wikiData: Q104913607