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Anikasin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c3231c2c-5045-49ce-92fc-de5155521234
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S)-4-[[(3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-[(2S)-butan-2-yl]-3-(carboxymethyl)-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(84)69-45(28-50(80)81)59(89)75-53-38(14)95-64(94)46(29-51(82)83)71-62(92)52(37(13)16-2)74-58(88)44(26-36(11)12)68-61(91)48(31-77)73-57(87)42(24-34(7)8)67-60(90)47(30-76)72-56(86)41(23-33(5)6)66-55(85)43(25-35(9)10)70-63(53)93/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,90)(H,68,91)(H,69,84)(H,70,93)(H,71,92)(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,80,81)(H,82,83)/t37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48+,52-,53+/m0/s1
InChI Key GHXLBZVIYYOQOC-PPTGIHGXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H111N11O20
Molecular Weight 1354.60 g/mol
Exact Mass 1353.80068497 g/mol
Topological Polar Surface Area (TPSA) 482.00 Ų
XlogP 5.10
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 31

Synonyms

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(3S)-4-[[(3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-[(2S)-butan-2-yl]-3-(carboxymethyl)-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
(3S)-4-(((3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-((2S)-butan-2-yl)-3-(carboxymethyl)-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl)amino)-3-(((2S)-2-(((3R)-3-hydroxydecanoyl)amino)-4-methylpentanoyl)amino)-4-oxobutanoic acid
RefChem:112805
(3S)-3-(((3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-((2S)-butan-2-yl)-3-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl)-C-hydroxycarbonimidoyl)-3-(((2S)-2-(((3R)-1,3-dihydroxydecylidene)amino)-1-hydroxy-4-methylpentylidene)amino)propanoate
(3S)-3-{[(3R,6S,9S,12R,15S,18R,21S,24R,27R,28R)-6-[(2S)-butan-2-yl]-3-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-12,18-bis(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}propanoate
CHEBI:221506

2D Structure

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2D Structure of Anikasin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8163 81.63%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9597 95.97%
P-glycoprotein inhibitior + 0.7410 74.10%
P-glycoprotein substrate + 0.8821 88.21%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.9408 94.08%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.6004 60.04%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6872 68.72%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5172 51.72%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.8215 82.15%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.6789 67.89%
Aromatase binding + 0.6988 69.88%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.7712 77.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity - 0.4210 42.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.77% 96.61%
CHEMBL4801 P29466 Caspase-1 98.73% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.20% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.91% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.81% 92.08%
CHEMBL3468 P55210 Caspase-7 96.69% 95.68%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.68% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.98% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.16% 98.05%
CHEMBL230 P35354 Cyclooxygenase-2 93.97% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3776 Q14790 Caspase-8 93.56% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.45% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.73% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.01% 90.93%
CHEMBL2334 P42574 Caspase-3 91.42% 98.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.31% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.23% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.70% 97.29%
CHEMBL236 P41143 Delta opioid receptor 90.58% 99.35%
CHEMBL4072 P07858 Cathepsin B 90.46% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.08% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 90.05% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.68% 89.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.35% 96.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.92% 97.14%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.38% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 88.33% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.10% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.97% 100.00%
CHEMBL1801 P00747 Plasminogen 87.76% 92.44%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.16% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.78% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.57% 97.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.01% 92.32%
CHEMBL237 P41145 Kappa opioid receptor 84.72% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.29% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.96% 94.66%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.54% 100.00%
CHEMBL209 P07477 Trypsin I 83.24% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 82.43% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.82% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.73% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.34% 98.33%
CHEMBL3401 O75469 Pregnane X receptor 81.30% 94.73%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.97% 88.42%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.79% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.62% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 145720610
LOTUS LTS0044929
wikiData Q105008795