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Caerulein (desulfated)

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 cbb7394b-8532-454f-8eee-78fb6524994f
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical) CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O
SMILES (Isomeric) CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O
InChI InChI=1S/C58H73N13O18S/c1-29(72)49(71-57(88)40(23-31-12-14-33(73)15-13-31)68-56(87)43(26-48(79)80)69-52(83)37(16-18-44(59)74)65-51(82)36-17-19-45(75)63-36)58(89)62-28-46(76)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(85)66-38(20-21-90-2)53(84)70-42(25-47(77)78)55(86)67-39(50(60)81)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72-73H,16-26,28H2,1-2H3,(H2,59,74)(H2,60,81)(H,62,89)(H,63,75)(H,64,76)(H,65,82)(H,66,85)(H,67,86)(H,68,87)(H,69,83)(H,70,84)(H,71,88)(H,77,78)(H,79,80)
InChI Key KVLTWEUIUPCNAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H73N13O18S
Molecular Weight 1272.30 g/mol
Exact Mass 1271.49172370 g/mol
Topological Polar Surface Area (TPSA) 533.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.99
H-Bond Acceptor 17
H-Bond Donor 17
Rotatable Bonds 36

Synonyms

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20994-83-6
Caerulein, desulfated
4-Desulfocaerulein

2D Structure

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2D Structure of Caerulein (desulfated)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9182 91.82%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.3551 35.51%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9580 95.80%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8632 86.32%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8291 82.91%
CYP3A4 inhibition - 0.9641 96.41%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.8401 84.01%
CYP2D6 inhibition - 0.8443 84.43%
CYP1A2 inhibition - 0.8773 87.73%
CYP2C8 inhibition + 0.7593 75.93%
CYP inhibitory promiscuity - 0.9183 91.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7842 78.42%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7355 73.55%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8833 88.33%
Acute Oral Toxicity (c) III 0.6111 61.11%
Estrogen receptor binding + 0.6543 65.43%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding + 0.6931 69.31%
Glucocorticoid receptor binding + 0.7062 70.62%
Aromatase binding + 0.7331 73.31%
PPAR gamma + 0.6826 68.26%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.5560 55.60%

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 99.97% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.88% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.00% 97.64%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.78% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 98.71% 90.20%
CHEMBL259 P32245 Melanocortin receptor 4 98.37% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.29% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.27% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.09% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.64% 88.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 96.46% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.05% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL2535 P11166 Glucose transporter 96.01% 98.75%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.64% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 94.42% 90.17%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.91% 96.67%
CHEMBL4644 P41968 Melanocortin receptor 3 92.72% 99.52%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.65% 97.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.55% 91.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.38% 88.42%
CHEMBL3176 O43603 Galanin receptor 2 91.12% 98.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.83% 99.15%
CHEMBL236 P41143 Delta opioid receptor 90.77% 99.35%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.56% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.50% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 88.22% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.14% 83.10%
CHEMBL340 P08684 Cytochrome P450 3A4 88.04% 91.19%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 87.63% 82.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.41% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.37% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.34% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.80% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.04% 92.67%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.73% 96.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.60% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.38% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.90% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.87% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.53% 94.75%
CHEMBL4608 P33032 Melanocortin receptor 5 84.06% 97.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.79% 89.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.31% 82.86%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.30% 94.23%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.96% 88.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.10% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.96% 94.66%
CHEMBL4123 P30989 Neurotensin receptor 1 80.27% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 91976933
LOTUS LTS0149281
wikiData Q105146604