[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate

Details

• Internal ID: 4c22d644-c94e-466d-86b4-040ea0851809
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate
• InChI: InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
• InChI Key: ATEBXHFBFRCZMA-VXTBVIBXSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₂N₄O₁₁
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.44150881 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 14
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7974	79.74%
Caco-2	-	0.8518	85.18%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5666	56.66%
OATP2B1 inhibitior	-	0.5755	57.55%
OATP1B1 inhibitior	+	0.7743	77.43%
OATP1B3 inhibitior	+	0.9028	90.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9764	97.64%
P-glycoprotein inhibitior	+	0.7518	75.18%
P-glycoprotein substrate	+	0.8433	84.33%
CYP3A4 substrate	+	0.7980	79.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.7611	76.11%
CYP inhibitory promiscuity	-	0.8909	89.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5546	55.46%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6658	66.58%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.9625	96.25%
skin sensitisation	-	0.8372	83.72%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8448	84.48%
Acute Oral Toxicity (c)	III	0.6771	67.71%
Estrogen receptor binding	+	0.8507	85.07%
Androgen receptor binding	+	0.7815	78.15%
Thyroid receptor binding	+	0.5382	53.82%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	+	0.6877	68.77%
PPAR gamma	+	0.8521	85.21%
Honey bee toxicity	-	0.6813	68.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9450	94.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.90%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.66%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.77%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.64%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.29%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.72%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	93.87%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.74%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.29%	94.73%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.41%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.16%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.61%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.90%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.74%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.29%	91.03%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.22%	95.52%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.80%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.10%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.31%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.37%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.21%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.00%	97.25%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.37%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.55%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.29%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.27%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.89%	97.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.92%	95.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.84%	96.39%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.52%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6323490
• LOTUS: LTS0014007
• wikiData: Q1135705