[2,7,14-Triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate

Details

• Internal ID: a3074673-bc37-4b4e-bdb2-025fc5e7e96a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
• SMILES (Canonical): CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
• SMILES (Isomeric): CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
• InChI: InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3
• InChI Key: KAOAKQUGRHFFFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₂O₁₅
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.33062095 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 15
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.8209	82.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.5783	57.83%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.8368	83.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9022	90.22%
P-glycoprotein substrate	+	0.6613	66.13%
CYP3A4 substrate	+	0.6932	69.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.6010	60.10%
CYP2C9 inhibition	-	0.5290	52.90%
CYP2C19 inhibition	-	0.5203	52.03%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	-	0.6669	66.69%
CYP2C8 inhibition	+	0.8158	81.58%
CYP inhibitory promiscuity	+	0.5664	56.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4974	49.74%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8359	83.59%
Micronuclear	-	0.6526	65.26%
Hepatotoxicity	-	0.5679	56.79%
skin sensitisation	-	0.6922	69.22%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5728	57.28%
Acute Oral Toxicity (c)	III	0.6007	60.07%
Estrogen receptor binding	+	0.7861	78.61%
Androgen receptor binding	+	0.7283	72.83%
Thyroid receptor binding	+	0.6795	67.95%
Glucocorticoid receptor binding	+	0.8021	80.21%
Aromatase binding	+	0.6374	63.74%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.6981	69.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
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
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.83%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.06%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	92.94%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.99%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.64%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.65%	99.23%
CHEMBL5028	O14672	ADAM10	87.57%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.32%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.35%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.87%	89.34%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.73%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.81%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.49%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.65%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.56%	95.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.50%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.35%	91.19%

Plants that contains it

• Euphorbia prolifera

Cross-Links

• PubChem: 75151946
• LOTUS: LTS0255506
• wikiData: Q105137929