[7,31-Di(butan-2-yl)-38,45-dihydroxy-22-(3-hydroxybutan-2-yl)-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-25-yl] acetate

Details

• Internal ID: baf36e8a-adfd-42fe-ad69-903baf453903
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [7,31-di(butan-2-yl)-38,45-dihydroxy-22-(3-hydroxybutan-2-yl)-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-25-yl] acetate
• InChI: InChI=1S/C71H117N13O18/c1-27-40(11)51-62(93)78(22)54(39(9)10)65(96)79(23)53(38(7)8)63(94)74(18)34-48(87)76(20)57(70(16,17)99)67(98)81(25)56(42(13)43(14)85)66(97)82(26)68(102-44(15)86)59(90)72-50(36(3)4)61(92)80(24)55(41(12)28-2)64(95)75(19)35-49(88)83-47(60(91)77(21)52(37(5)6)58(89)73-51)33-71(100)45-31-29-30-32-46(45)84(101)69(71)83/h29-32,36-43,47,50-57,68-69,85,99-101H,27-28,33-35H2,1-26H3,(H,72,90)(H,73,89)
• InChI Key: VSUDGMYITZGZKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₁₇N₁₃O₁₈
• Molecular Weight: 1440.80 g/mol
• Exact Mass: 1439.86395393 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 19
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9051	90.51%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Lysosomes	0.5894	58.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8191	81.91%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9239	92.39%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.8343	83.43%
CYP3A4 substrate	+	0.7357	73.57%
CYP2C9 substrate	-	0.5931	59.31%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.8476	84.76%
CYP2C9 inhibition	-	0.6635	66.35%
CYP2C19 inhibition	-	0.6608	66.08%
CYP2D6 inhibition	-	0.8731	87.31%
CYP1A2 inhibition	-	0.8013	80.13%
CYP2C8 inhibition	+	0.7591	75.91%
CYP inhibitory promiscuity	-	0.8630	86.30%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5493	54.93%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.7635	76.35%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6714	67.14%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5958	59.58%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7670	76.70%
Acute Oral Toxicity (c)	III	0.5795	57.95%
Estrogen receptor binding	+	0.7208	72.08%
Androgen receptor binding	+	0.7641	76.41%
Thyroid receptor binding	+	0.7155	71.55%
Glucocorticoid receptor binding	+	0.7818	78.18%
Aromatase binding	+	0.6725	67.25%
PPAR gamma	+	0.8207	82.07%
Honey bee toxicity	-	0.6921	69.21%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8225	82.25%

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	99.32%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.79%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.07%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.68%	97.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.86%	93.65%
CHEMBL4208	P20618	Proteasome component C5	89.31%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.88%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.74%	98.59%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.59%	92.68%
CHEMBL204	P00734	Thrombin	85.52%	96.01%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.29%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.90%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.33%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.28%	93.00%
CHEMBL5028	O14672	ADAM10	81.01%	97.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.72%	94.66%
CHEMBL2443	P49862	Kallikrein 7	80.29%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064826
• LOTUS: LTS0110824
• wikiData: Q104199761