[(1R,2S,4R,7S,10S,13Z,15R,16R,17S,19S,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate

Details

• Internal ID: ef2e042f-2aee-4b8c-b635-ce105116d5ac
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1R,2S,4R,7S,10S,13Z,15R,16R,17S,19S,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate
• InChI: InChI=1S/C40H57NO12/c1-8-12-33(45)41-18-11-9-10-13-30-29(44)19-23(2)28(43)22-27-20-25(4)40(51-27)17-16-38(6)32(53-40)15-14-31(52-38)35-36(50-35)37(48-26(5)42)39(7,47)24(3)21-34(46)49-30/h9-11,18,21,23,25,27,30-32,35-37,47H,8,12-17,19-20,22H2,1-7H3,(H,41,45)/b10-9+,18-11-,24-21-/t23-,25-,27+,30-,31-,32+,35-,36-,37+,38-,39+,40+/m0/s1
• InChI Key: BYYRHLWOSGJAHX-KHVHOVLZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₇NO₁₂
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.38807625 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 12
• 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	+	0.9853	98.53%
Caco-2	-	0.8546	85.46%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6406	64.06%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.7890	78.90%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	0.9246	92.46%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	+	0.9488	94.88%
P-glycoprotein inhibitior	+	0.8027	80.27%
P-glycoprotein substrate	+	0.7526	75.26%
CYP3A4 substrate	+	0.7414	74.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.5133	51.33%
CYP2C9 inhibition	-	0.7541	75.41%
CYP2C19 inhibition	-	0.7803	78.03%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.8117	81.17%
CYP2C8 inhibition	+	0.7487	74.87%
CYP inhibitory promiscuity	-	0.6171	61.71%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4533	45.33%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9206	92.06%
Skin irritation	-	0.6665	66.65%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3606	36.06%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8398	83.98%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5736	57.36%
Acute Oral Toxicity (c)	III	0.4603	46.03%
Estrogen receptor binding	+	0.8427	84.27%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.5418	54.18%
Glucocorticoid receptor binding	+	0.8129	81.29%
Aromatase binding	+	0.6737	67.37%
PPAR gamma	+	0.7988	79.88%
Honey bee toxicity	-	0.6776	67.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9636	96.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.34%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.15%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	92.56%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.67%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.40%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.92%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.33%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.16%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.47%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.18%	97.36%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.07%	92.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.87%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.73%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.70%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	82.31%	92.50%
CHEMBL1902	P62942	FK506-binding protein 1A	82.27%	97.05%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	82.26%	98.57%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.93%	95.50%
CHEMBL5028	O14672	ADAM10	81.83%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.45%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	81.42%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.36%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.29%	94.66%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.32%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.21%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101354608
• LOTUS: LTS0252410
• wikiData: Q104950180