[(2S,3R)-3-[(1S,4S,7S,10S,13S,19S,22S,25R,28S,45R)-7,31-bis[(2S)-butan-2-yl]-25,45-dihydroxy-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-22-yl]butan-2-yl] 3-hydroxy-3-methylbutanoate

Details

• Internal ID: 5105404a-5048-404b-a265-8deb35421b4c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [(2S,3R)-3-[(1S,4S,7S,10S,13S,19S,22S,25R,28S,45R)-7,31-bis[(2S)-butan-2-yl]-25,45-dihydroxy-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-22-yl]butan-2-yl] 3-hydroxy-3-methylbutanoate
• InChI: InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)/t42-,43-,44-,45-,48-,52-,53-,54-,55-,56-,57?,58-,59+,70+,71?,74+/m0/s1
• InChI Key: OXFJMJABEYYCPG-HVGKCGLGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₄H₁₂₃N₁₃O₁₈
• Molecular Weight: 1482.80 g/mol
• Exact Mass: 1481.91090413 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 19
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8639	86.39%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6308	63.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8205	82.05%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9445	94.45%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8400	84.00%
CYP3A4 substrate	+	0.7379	73.79%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.7541	75.41%
CYP2C19 inhibition	-	0.7658	76.58%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	+	0.7666	76.66%
CYP inhibitory promiscuity	-	0.9200	92.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6846	68.46%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4897	48.97%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.6617	66.17%
Androgen receptor binding	+	0.7644	76.44%
Thyroid receptor binding	+	0.7596	75.96%
Glucocorticoid receptor binding	+	0.7902	79.02%
Aromatase binding	+	0.7520	75.20%
PPAR gamma	+	0.8257	82.57%
Honey bee toxicity	-	0.6843	68.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7738	77.38%

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	99.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL204	P00734	Thrombin	96.62%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.58%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.52%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.86%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.22%	93.65%
CHEMBL2996	Q05655	Protein kinase C delta	90.73%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL4208	P20618	Proteasome component C5	88.07%	90.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.34%	92.68%
CHEMBL255	P29275	Adenosine A2b receptor	87.30%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.76%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.22%	94.75%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.84%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.46%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.67%	93.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.43%	94.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587571
• LOTUS: LTS0186170
• wikiData: Q77569421