[7-(Hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate

Details

• Internal ID: 304b268f-9709-4183-b393-5ab4fca3de45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [7-(hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(CC3C)O)(C)C)COC(=O)CCCCC)O)O)C
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(CC3C)O)(C)C)COC(=O)CCCCC)O)O)C
• InChI: InChI=1S/C36H56O8/c1-7-9-11-12-13-14-16-18-28(38)44-32-23(3)20-34-24(4)21-35(41)29(33(35,5)6)26(31(34)40)19-25(30(39)36(32,34)42)22-43-27(37)17-15-10-8-2/h19-20,24,26,29-30,32,39,41-42H,7-18,21-22H2,1-6H3
• InChI Key: MWTLOMVJDAGFNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₈
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.39751874 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.7841	78.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8031	80.31%
OATP2B1 inhibitior	+	0.5656	56.56%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7318	73.18%
BSEP inhibitior	+	0.9192	91.92%
P-glycoprotein inhibitior	+	0.7960	79.60%
P-glycoprotein substrate	+	0.7095	70.95%
CYP3A4 substrate	+	0.6955	69.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.6205	62.05%
CYP2C9 inhibition	+	0.7602	76.02%
CYP2C19 inhibition	-	0.7667	76.67%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.7128	71.28%
CYP2C8 inhibition	+	0.5683	56.83%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9191	91.91%
Skin irritation	-	0.5264	52.64%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4940	49.40%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6308	63.08%
Acute Oral Toxicity (c)	III	0.3525	35.25%
Estrogen receptor binding	+	0.7550	75.50%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	-	0.5681	56.81%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.5495	54.95%
Honey bee toxicity	-	0.7855	78.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7713	77.13%
Fish aquatic toxicity	+	0.9931	99.31%

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	99.56%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.27%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	95.91%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	94.98%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.65%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	93.03%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.08%	94.45%
CHEMBL3045	P05771	Protein kinase C beta	88.60%	97.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.46%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.07%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.03%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.64%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.60%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.27%	90.08%

Plants that contains it

• Euphorbia cornigera

Cross-Links

• PubChem: 75297946
• LOTUS: LTS0130955
• wikiData: Q105173800