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Ancovenin

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 73ed5aab-6c0d-4120-8e89-4db1e59b4524
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-6-amino-2-[[(1S,4R,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-50-amino-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-10-benzyl-37-(carboxymethyl)-31-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-53-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid
SMILES (Canonical) CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC(C(=O)NC(CS1)C(=O)NC(=C)C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(C)C)CC5=CC=CC=C5)NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)CC(=O)O)CC(=O)N)C(=O)NC(CCCCN)C(=O)O)C)N)C(C)C)CCC(=O)N)CO)CC6=CNC7=CC=CC=C76
SMILES (Isomeric) C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@H](C(=O)N[C@@H](CS1)C(=O)NC(=C)C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N2)CC(C)C)CC5=CC=CC=C5)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS[C@H]([C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)CC(=O)O)CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)C)N)C(C)C)CCC(=O)N)CO)CC6=CNC7=CC=CC=C76
InChI InChI=1S/C85H121N23O25S3/c1-39(2)26-51-75(122)106-68-43(7)136-38-59(78(125)93-41(5)69(116)97-52(27-44-16-9-8-10-17-44)71(118)92-33-64(113)108-25-15-21-60(108)81(128)99-51)104-80(127)58-37-134-36-57(103-77(124)56(34-109)101-74(121)53(100-84(68)131)28-45-31-90-48-19-12-11-18-46(45)48)79(126)98-55(30-65(114)115)72(119)91-32-63(112)94-54(29-62(89)111)76(123)107-67(83(130)96-50(85(132)133)20-13-14-24-86)42(6)135-35-47(87)70(117)105-66(40(3)4)82(129)95-49(73(120)102-58)22-23-61(88)110/h8-12,16-19,31,39-40,42-43,47,49-60,66-68,90,109H,5,13-15,20-30,32-38,86-87H2,1-4,6-7H3,(H2,88,110)(H2,89,111)(H,91,119)(H,92,118)(H,93,125)(H,94,112)(H,95,129)(H,96,130)(H,97,116)(H,98,126)(H,99,128)(H,100,131)(H,101,121)(H,102,120)(H,103,124)(H,104,127)(H,105,117)(H,106,122)(H,107,123)(H,114,115)(H,132,133)/t42-,43-,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,66-,67+,68+/m0/s1
InChI Key DEEOVDONDDERBX-MUDWFXPSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C85H121N23O25S3
Molecular Weight 1961.20 g/mol
Exact Mass 1959.8066100 g/mol
Topological Polar Surface Area (TPSA) 840.00 Ų
XlogP -8.90
Atomic LogP (AlogP) -8.54
H-Bond Acceptor 28
H-Bond Donor 25
Rotatable Bonds 22

Synonyms

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CYS-VAL-GLN-D-CYS-CYS-2,3-DIDEHYDRO-ALA-PHE-ALA-GLY-PRO-LEU-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-TRP-SER-CYS-ASP-GLY-ASN-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-LYS CYCLIC (1->18),(4->14),(5->11)-TRIS(THIOETHER)
L-LYSINE, L-CYSTEINYL-L-VALYL-L-GLUTAMINYL-D-CYSTEINYL-L-CYSTEINYL-2,3-DIDEHYDROALANYL-L-PHENYLALANYLGLYCYL-L-PROLYL-L-LEUCYL-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-L-TRYPTOPHYL-L-SERYL-L-CYSTEINYL-L-.ALPHA.-ASPARTYLGLYCYL-L-ASPARAGINYL-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-, CYCLIC (1->18),(4->14),(5->11)-TRIS(THIOETHER)

2D Structure

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2D Structure of Ancovenin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8454 84.54%
Caco-2 - 0.8608 86.08%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4018 40.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.7694 76.94%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8776 87.76%
CYP3A4 substrate + 0.7638 76.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.7974 79.74%
CYP2C9 inhibition - 0.8046 80.46%
CYP2C19 inhibition - 0.7728 77.28%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.8429 84.29%
CYP2C8 inhibition + 0.8433 84.33%
CYP inhibitory promiscuity - 0.8634 86.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5598 55.98%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7101 71.01%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7066 70.66%
Acute Oral Toxicity (c) III 0.5871 58.71%
Estrogen receptor binding - 0.5760 57.60%
Androgen receptor binding + 0.7250 72.50%
Thyroid receptor binding + 0.8296 82.96%
Glucocorticoid receptor binding + 0.8572 85.72%
Aromatase binding + 0.8285 82.85%
PPAR gamma + 0.7832 78.32%
Honey bee toxicity - 0.6103 61.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9902 99.02%

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 99.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.91% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.62% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.83% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.94% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 97.87% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.84% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.46% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.35% 88.56%
CHEMBL4071 P08311 Cathepsin G 96.82% 94.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.69% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.69% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.79% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.78% 95.00%
CHEMBL1255126 O15151 Protein Mdm4 94.31% 90.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.62% 95.89%
CHEMBL228 P31645 Serotonin transporter 93.47% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.33% 98.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 93.12% 96.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.98% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.82% 96.90%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.72% 96.31%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.69% 88.42%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.67% 82.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 92.65% 96.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.25% 97.25%
CHEMBL5805 Q9NR97 Toll-like receptor 8 92.15% 96.25%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.75% 83.10%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.50% 98.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.41% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.87% 82.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.62% 95.83%
CHEMBL3524 P56524 Histone deacetylase 4 87.35% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.86% 93.03%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.39% 85.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.15% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.79% 82.69%
CHEMBL3837 P07711 Cathepsin L 85.67% 96.61%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.54% 90.71%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 85.37% 85.83%
CHEMBL3384 Q16512 Protein kinase N1 85.29% 80.71%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.96% 92.32%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.78% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.77% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.99% 94.66%
CHEMBL2821 P00748 Coagulation factor XII 82.76% 96.21%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.74% 99.18%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.62% 91.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.18% 96.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.17% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.03% 99.23%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.97% 88.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.72% 97.29%
CHEMBL255 P29275 Adenosine A2b receptor 81.18% 98.59%
CHEMBL2443 P49862 Kallikrein 7 81.11% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.03% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 80.04% 94.75%

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 139593530
LOTUS LTS0004241
wikiData Q104977132