Theopalauamide

Details

• Internal ID: 6dd1e474-79a4-4a6f-bf50-fdc317e76259
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),45-diene-7-carboxylate
• InChI: InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
• InChI Key: WYWWBYFHNAICRK-OYJWPUFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₉₉BrN₁₆O₂₇
• Molecular Weight: 1748.60 g/mol
• Exact Mass: 1746.60489 g/mol
• Topological Polar Surface Area (TPSA): 696.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -11.65
• H-Bond Acceptor: 28
• H-Bond Donor: 24
• Rotatable Bonds: 18

Synonyms

• CHEBI:52550
• Q27123494

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5883	58.83%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Nucleus	0.4238	42.38%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9379	93.79%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8508	85.08%
CYP3A4 substrate	+	0.7521	75.21%
CYP2C9 substrate	-	0.5831	58.31%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.8110	81.10%
CYP2C9 inhibition	-	0.7846	78.46%
CYP2C19 inhibition	-	0.7664	76.64%
CYP2D6 inhibition	-	0.8503	85.03%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	+	0.8570	85.70%
CYP inhibitory promiscuity	-	0.8755	87.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7008	70.08%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8541	85.41%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9343	93.43%
Acute Oral Toxicity (c)	III	0.5726	57.26%
Estrogen receptor binding	+	0.5504	55.04%
Androgen receptor binding	+	0.7481	74.81%
Thyroid receptor binding	+	0.7784	77.84%
Glucocorticoid receptor binding	+	0.8201	82.01%
Aromatase binding	+	0.7788	77.88%
PPAR gamma	+	0.7702	77.02%
Honey bee toxicity	-	0.6157	61.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7996	79.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.54%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.35%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.74%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.05%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.82%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	93.78%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.46%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.91%	93.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	91.86%	88.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.49%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.33%	90.08%
CHEMBL3384	Q16512	Protein kinase N1	91.09%	80.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.03%	92.88%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	88.70%	80.33%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	87.42%	94.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.23%	89.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.63%	93.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.55%	91.71%
CHEMBL268	P43235	Cathepsin K	82.47%	96.85%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.16%	93.99%
CHEMBL3524	P56524	Histone deacetylase 4	82.09%	92.97%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.43%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.43%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.36%	96.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.41%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16144544
• LOTUS: LTS0007624
• wikiData: Q27123494