[3,4,6,11-Tetraacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-(3-phenylprop-2-enoyloxy)-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate

Details

• Internal ID: 96352207-bafc-43c4-af34-23316953c370
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [3,4,6,11-tetraacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-(3-phenylprop-2-enoyloxy)-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
• SMILES (Canonical): CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C=CC6=CC=CC=C6
• SMILES (Isomeric): CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C=CC6=CC=CC=C6
• InChI: InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3
• InChI Key: QSCIDKJZGZYKSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₈O₁₅
• Molecular Weight: 816.80 g/mol
• Exact Mass: 816.29932082 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 15
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.8504	85.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.8827	88.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9849	98.49%
P-glycoprotein inhibitior	+	0.8361	83.61%
P-glycoprotein substrate	+	0.5896	58.96%
CYP3A4 substrate	+	0.6927	69.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8925	89.25%
CYP3A4 inhibition	+	0.5137	51.37%
CYP2C9 inhibition	-	0.6106	61.06%
CYP2C19 inhibition	-	0.5964	59.64%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.6808	68.08%
CYP2C8 inhibition	+	0.8552	85.52%
CYP inhibitory promiscuity	-	0.7293	72.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5982	59.82%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.6128	61.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7348	73.48%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8244	82.44%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6649	66.49%
Acute Oral Toxicity (c)	III	0.3523	35.23%
Estrogen receptor binding	+	0.7906	79.06%
Androgen receptor binding	+	0.7760	77.60%
Thyroid receptor binding	+	0.6504	65.04%
Glucocorticoid receptor binding	+	0.7454	74.54%
Aromatase binding	+	0.6322	63.22%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.7184	71.84%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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	97.60%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	97.52%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.88%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.15%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.44%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.22%	95.50%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.54%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.97%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.62%	96.00%
CHEMBL5028	O14672	ADAM10	89.53%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.44%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.11%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.02%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.25%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.06%	91.19%

Plants that contains it

• Taxus cuspidata
• Taxus mairei
• Taxus sumatrana

Cross-Links

• PubChem: 73189492
• LOTUS: LTS0175064
• wikiData: Q105226863