[19,21,24-Triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate

Details

• Internal ID: a468af8b-3eb8-4acc-97e6-34916b34b256
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C
• SMILES (Isomeric): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C
• InChI: InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3
• InChI Key: FTVZGYNRAJCJOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₉NO₁₇
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.30004909 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 18
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7261	72.61%
Caco-2	-	0.8469	84.69%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5108	51.08%
OATP2B1 inhibitior	-	0.7126	71.26%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9433	94.33%
P-glycoprotein inhibitior	+	0.8191	81.91%
P-glycoprotein substrate	+	0.7493	74.93%
CYP3A4 substrate	+	0.7106	71.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8859	88.59%
CYP2C9 inhibition	-	0.7984	79.84%
CYP2C19 inhibition	-	0.7523	75.23%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.6963	69.63%
CYP2C8 inhibition	+	0.5951	59.51%
CYP inhibitory promiscuity	-	0.6383	63.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5314	53.14%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.8124	81.24%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6676	66.76%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8447	84.47%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.8444	84.44%
Acute Oral Toxicity (c)	III	0.5713	57.13%
Estrogen receptor binding	+	0.7961	79.61%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.6243	62.43%
Glucocorticoid receptor binding	+	0.7256	72.56%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.7665	76.65%
Honey bee toxicity	-	0.7179	71.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8310	83.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.36%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.93%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.55%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.59%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.44%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.01%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.74%	93.10%
CHEMBL1951	P21397	Monoamine oxidase A	90.63%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.50%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.22%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.87%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.67%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.96%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.29%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.10%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.69%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.76%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	82.45%	97.79%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.10%	91.07%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.65%	96.67%

Plants that contains it

• Celastrus paniculatus

Cross-Links

• PubChem: 162842209
• LOTUS: LTS0264658
• wikiData: Q105001419