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

Details

• Internal ID: c5247e36-552d-4f9d-9f7b-3143a77247fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [3,4,6,11-tetraacetyloxy-8-[3-(dimethylamino)-3-phenylpropanoyl]oxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-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)CC(C6=CC=CC=C6)N(C)C
• 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)CC(C6=CC=CC=C6)N(C)C
• InChI: InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3
• InChI Key: OTDMUTOTRRFOKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₅NO₁₅
• Molecular Weight: 861.90 g/mol
• Exact Mass: 861.35717005 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 16
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9498	94.98%
Caco-2	-	0.8483	84.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5245	52.45%
OATP2B1 inhibitior	-	0.5907	59.07%
OATP1B1 inhibitior	+	0.8245	82.45%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.8820	88.20%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9800	98.00%
P-glycoprotein inhibitior	+	0.8143	81.43%
P-glycoprotein substrate	+	0.6539	65.39%
CYP3A4 substrate	+	0.7081	70.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7790	77.90%
CYP3A4 inhibition	+	0.6987	69.87%
CYP2C9 inhibition	-	0.7836	78.36%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.8330	83.30%
CYP2C8 inhibition	+	0.7186	71.86%
CYP inhibitory promiscuity	-	0.8538	85.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4402	44.02%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5782	57.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.3970	39.70%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5254	52.54%
skin sensitisation	-	0.8342	83.42%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6469	64.69%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.8028	80.28%
Androgen receptor binding	+	0.7608	76.08%
Thyroid receptor binding	+	0.6437	64.37%
Glucocorticoid receptor binding	+	0.7795	77.95%
Aromatase binding	+	0.5977	59.77%
PPAR gamma	+	0.7766	77.66%
Honey bee toxicity	-	0.6446	64.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.59%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.48%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	92.38%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.56%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.68%	99.17%
CHEMBL5028	O14672	ADAM10	88.73%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.67%	82.69%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.83%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.40%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.29%	85.14%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.06%	96.67%
CHEMBL3524	P56524	Histone deacetylase 4	80.62%	92.97%

Plants that contains it

• Taxus wallichiana

Cross-Links

• PubChem: 78200676
• LOTUS: LTS0186185
• wikiData: Q105199510