(4,11,12-Triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl) 3-(dimethylamino)-3-phenylpropanoate

Details

• Internal ID: 91c65d97-2884-42c4-90a9-52f77a16e89e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl) 3-(dimethylamino)-3-phenylpropanoate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C4C2(COC1(C4)O)C)OC(=O)C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2C(C(C3(CCC(C(=C)C3C(C4C2(COC1(C4)O)C)OC(=O)C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C37H49NO10/c1-20-28(48-29(42)17-27(38(8)9)25-13-11-10-12-14-25)15-16-35(6)30(20)32(45-22(3)39)26-18-37(43)21(2)31(36(26,7)19-44-37)33(46-23(4)40)34(35)47-24(5)41/h10-14,26-28,30,32-34,43H,1,15-19H2,2-9H3
• InChI Key: GQESCWOGMSFPPK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₉NO₁₀
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33564676 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 11
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	-	0.8261	82.61%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.8911	89.11%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5614	56.14%
BSEP inhibitior	+	0.9633	96.33%
P-glycoprotein inhibitior	+	0.8526	85.26%
P-glycoprotein substrate	+	0.6009	60.09%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7600	76.00%
CYP3A4 inhibition	+	0.8634	86.34%
CYP2C9 inhibition	-	0.7456	74.56%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	-	0.8046	80.46%
CYP2C8 inhibition	+	0.6626	66.26%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5644	56.44%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.6628	66.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4711	47.11%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8309	83.09%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8204	82.04%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	+	0.8155	81.55%
Androgen receptor binding	+	0.7125	71.25%
Thyroid receptor binding	+	0.6103	61.03%
Glucocorticoid receptor binding	+	0.8271	82.71%
Aromatase binding	+	0.6656	66.56%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.6299	62.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9802	98.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.88%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.61%	94.62%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.28%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.42%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL204	P00734	Thrombin	89.51%	96.01%
CHEMBL5028	O14672	ADAM10	89.42%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.47%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.81%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.38%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.08%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.86%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 73091083
• LOTUS: LTS0266525
• wikiData: Q105015337