(2,3,10-Triacetyloxy-4,14,16,16-tetramethyl-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadec-7-en-8-yl)methyl 3-phenylprop-2-enoate

Details

• Internal ID: c702efe9-9b45-444d-8869-afdd258cccdf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (2,3,10-triacetyloxy-4,14,16,16-tetramethyl-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadec-7-en-8-yl)methyl 3-phenylprop-2-enoate
• SMILES (Canonical): CC(=O)OC1C2CC(=O)C3(C(C2(C)C)(O3)C(C(C4(C1C(=CCC4)COC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OC1C2CC(=O)C3(C(C2(C)C)(O3)C(C(C4(C1C(=CCC4)COC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C35H42O10/c1-20(36)42-29-25-18-26(39)34(7)35(45-34,32(25,4)5)31(44-22(3)38)30(43-21(2)37)33(6)17-11-14-24(28(29)33)19-41-27(40)16-15-23-12-9-8-10-13-23/h8-10,12-16,25,28-31H,11,17-19H2,1-7H3
• InChI Key: ZGGXCCJMOMFXEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₁₀
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.27779753 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7938	79.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7818	78.18%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8383	83.83%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9957	99.57%
P-glycoprotein inhibitior	+	0.9022	90.22%
P-glycoprotein substrate	-	0.6794	67.94%
CYP3A4 substrate	+	0.6674	66.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.7478	74.78%
CYP2C9 inhibition	-	0.6018	60.18%
CYP2C19 inhibition	-	0.6345	63.45%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5468	54.68%
CYP2C8 inhibition	+	0.7938	79.38%
CYP inhibitory promiscuity	-	0.7447	74.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.6976	69.76%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8252	82.52%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5754	57.54%
skin sensitisation	-	0.7388	73.88%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5551	55.51%
Acute Oral Toxicity (c)	III	0.4659	46.59%
Estrogen receptor binding	+	0.8089	80.89%
Androgen receptor binding	+	0.7871	78.71%
Thyroid receptor binding	+	0.6610	66.10%
Glucocorticoid receptor binding	+	0.8391	83.91%
Aromatase binding	+	0.6985	69.85%
PPAR gamma	+	0.7897	78.97%
Honey bee toxicity	-	0.7891	78.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.55%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.64%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	90.36%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	89.78%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.39%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.36%	93.00%
CHEMBL5028	O14672	ADAM10	87.57%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.08%	89.67%
CHEMBL2039	P27338	Monoamine oxidase B	84.83%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	84.81%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.32%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.52%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.78%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.83%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.49%	89.44%

Plants that contains it

• Taxus canadensis

Cross-Links

• PubChem: 85319977
• LOTUS: LTS0178986
• wikiData: Q105375176