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Aquachelin C

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 db4a5393-cd69-4dd3-aa41-95a91942394c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-amino-2-[[2-[[2-[[3-carboxy-3-hydroxy-2-[[(Z)-tetradec-7-enoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H78N10O20/c1-4-5-6-7-8-9-10-11-12-13-14-19-36(63)54-37(38(64)46(73)74)44(70)53-34(26-59)43(69)52-32(24-57)41(67)49-30(20-21-35(47)62)40(66)48-29(17-15-22-55(75)27(2)60)39(65)51-33(25-58)42(68)50-31(45(71)72)18-16-23-56(76)28(3)61/h9-10,29-34,37-38,57-59,64,75-76H,4-8,11-26H2,1-3H3,(H2,47,62)(H,48,66)(H,49,67)(H,50,68)(H,51,65)(H,52,69)(H,53,70)(H,54,63)(H,71,72)(H,73,74)/b10-9-
InChI Key VXAHFURSEPZVNB-KTKRTIGZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78N10O20
Molecular Weight 1091.20 g/mol
Exact Mass 1090.53938492 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -4.33
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 41

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aquachelin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4650 46.50%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5895 58.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9297 92.97%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate + 0.6601 66.01%
CYP3A4 substrate + 0.6632 66.32%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.5603 56.03%
CYP2C9 inhibition - 0.7838 78.38%
CYP2C19 inhibition - 0.7327 73.27%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.5786 57.86%
CYP inhibitory promiscuity - 0.9621 96.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.4286 42.86%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3737 37.37%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5666 56.66%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6021 60.21%
Acute Oral Toxicity (c) III 0.6387 63.87%
Estrogen receptor binding + 0.7453 74.53%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding + 0.5510 55.10%
Glucocorticoid receptor binding + 0.5422 54.22%
Aromatase binding + 0.6743 67.43%
PPAR gamma + 0.7100 71.00%
Honey bee toxicity - 0.8836 88.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6036 60.36%
Fish aquatic toxicity + 0.7098 70.98%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.55% 99.17%
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.15% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.10% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.98% 97.29%
CHEMBL236 P41143 Delta opioid receptor 94.63% 99.35%
CHEMBL4040 P28482 MAP kinase ERK2 94.55% 83.82%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.36% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 93.52% 89.63%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.28% 93.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 93.26% 97.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.14% 92.08%
CHEMBL2514 O95665 Neurotensin receptor 2 92.93% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.32% 95.00%
CHEMBL3629 P68400 Casein kinase II alpha 91.73% 98.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.71% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.29% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.03% 91.11%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.54% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.12% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.99% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.93% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.52% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.39% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.23% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.05% 92.32%
CHEMBL3776 Q14790 Caspase-8 86.56% 97.06%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.47% 82.69%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 86.26% 98.94%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.98% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.69% 96.90%
CHEMBL2885 P07451 Carbonic anhydrase III 85.43% 87.45%
CHEMBL1255126 O15151 Protein Mdm4 85.37% 90.20%
CHEMBL1781 P11387 DNA topoisomerase I 84.59% 97.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.75% 92.29%
CHEMBL259 P32245 Melanocortin receptor 4 83.48% 95.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.10% 95.71%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.92% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.25% 95.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.66% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.22% 94.33%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.09% 86.67%

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 139587718
LOTUS LTS0237476
wikiData Q77572582