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Calophycin

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 df2ed6ea-b264-40c7-be3e-0cdbde4b5955
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[(3R,6R,12R,15R,18R,21R,24S,27R,28R,31S)-3,15-bis(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-6-[3-(diaminomethylideneamino)propyl]-27-hydroxy-4,21-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-28-[(2S)-tetradecan-2-yl]-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-18-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H96N16O16/c1-7-8-9-10-11-12-13-14-15-16-19-31(4)45-46(79)53(86)69-44(30(2)3)52(85)64-32(5)47(80)67-36(27-43(77)78)50(83)68-35(26-40(58)74)49(82)66-33(22-23-39(57)73)48(81)63-29-42(76)65-34(20-17-24-62-56(60)61)54(87)71(6)38(28-41(59)75)55(88)72-25-18-21-37(72)51(84)70-45/h30-38,44-46,79H,7-29H2,1-6H3,(H2,57,73)(H2,58,74)(H2,59,75)(H,63,81)(H,64,85)(H,65,76)(H,66,82)(H,67,80)(H,68,83)(H,69,86)(H,70,84)(H,77,78)(H4,60,61,62)/t31-,32+,33+,34+,35+,36+,37-,38+,44-,45+,46+/m0/s1
InChI Key UAZZFDUYHPLRJY-IXSJMJCZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H96N16O16
Molecular Weight 1249.50 g/mol
Exact Mass 1248.71902104 g/mol
Topological Polar Surface Area (TPSA) 525.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -4.14
H-Bond Acceptor 16
H-Bond Donor 15
Rotatable Bonds 26

Synonyms

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DTXSID201334593

2D Structure

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2D Structure of Calophycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4736 47.36%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Lysosomes 0.5534 55.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8769 87.69%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8887 88.87%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 0.6112 61.12%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9599 95.99%
CYP2C9 inhibition - 0.8237 82.37%
CYP2C19 inhibition - 0.8246 82.46%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.8657 86.57%
CYP2C8 inhibition + 0.7526 75.26%
CYP inhibitory promiscuity - 0.9937 99.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6433 64.33%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5444 54.44%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4819 48.19%
Acute Oral Toxicity (c) III 0.5563 55.63%
Estrogen receptor binding + 0.7150 71.50%
Androgen receptor binding + 0.6833 68.33%
Thyroid receptor binding + 0.5723 57.23%
Glucocorticoid receptor binding + 0.6247 62.47%
Aromatase binding + 0.7470 74.70%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.7478 74.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.5149 51.49%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL4071 P08311 Cathepsin G 98.45% 94.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.71% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.54% 82.38%
CHEMBL4040 P28482 MAP kinase ERK2 96.24% 83.82%
CHEMBL2443 P49862 Kallikrein 7 95.77% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.31% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 95.21% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.88% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.61% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.59% 95.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.50% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.21% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.50% 94.66%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.90% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.82% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 92.62% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.03% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.72% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.27% 99.17%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.85% 96.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.24% 96.31%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.97% 97.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.70% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.52% 91.81%
CHEMBL217 P14416 Dopamine D2 receptor 88.48% 95.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.12% 91.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.05% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.95% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.58% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.84% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL1949 P62937 Cyclophilin A 84.73% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.38% 87.16%
CHEMBL226 P30542 Adenosine A1 receptor 84.22% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 83.88% 98.59%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.84% 92.32%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.76% 93.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.71% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.68% 96.00%
CHEMBL228 P31645 Serotonin transporter 83.19% 95.51%
CHEMBL299 P17252 Protein kinase C alpha 82.59% 98.03%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.40% 97.47%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.33% 85.83%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.31% 98.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.22% 96.38%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.20% 90.24%
CHEMBL325 Q13547 Histone deacetylase 1 81.87% 95.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.81% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.69% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.83% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.36% 97.29%
CHEMBL3837 P07711 Cathepsin L 80.25% 96.61%

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 146683684
LOTUS LTS0091596
wikiData Q104203152