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pescaprein I

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 1b7a75dd-9df0-433f-80ff-959e3675f922
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O
InChI InChI=1S/C58H102O23/c1-8-10-12-13-14-15-18-21-26-30-38(60)77-53-52(81-55-46(68)43(65)40(62)32(4)71-55)49(78-54-45(67)42(64)39(61)31(3)70-54)35(7)74-58(53)79-48-34(6)73-56-47(69)50(48)76-37(59)29-25-22-19-16-17-20-24-28-36(27-23-11-9-2)75-57-51(80-56)44(66)41(63)33(5)72-57/h31-36,39-58,61-69H,8-30H2,1-7H3/t31-,32-,33+,34-,35-,36-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-/m0/s1
InChI Key NNQOYMNQPOXGDT-OIAOIZBASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C58H102O23
Molecular Weight 1167.40 g/mol
Exact Mass 1166.68118950 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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CHEMBL507247

2D Structure

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2D Structure of pescaprein I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9596 95.96%
P-glycoprotein inhibitior + 0.7273 72.73%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.7800 78.00%
CYP2C9 inhibition - 0.9333 93.33%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition + 0.6422 64.22%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7479 74.79%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7208 72.08%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8615 86.15%
Acute Oral Toxicity (c) III 0.6582 65.82%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding - 0.4860 48.60%
Thyroid receptor binding - 0.5126 51.26%
Glucocorticoid receptor binding + 0.6241 62.41%
Aromatase binding + 0.5912 59.12%
PPAR gamma + 0.7233 72.33%
Honey bee toxicity - 0.8087 80.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7133 71.33%
Fish aquatic toxicity + 0.9527 95.27%

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 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.80% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.07% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.80% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.27% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.68% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.58% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL1968 P07099 Epoxide hydrolase 1 87.09% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.71% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.60% 83.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.10% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.95% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.92% 96.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.49% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.77% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.36% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.25% 95.56%

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.
Ipomoea pes-caprae

Cross-Links

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PubChem 21575466
LOTUS LTS0118821
wikiData Q105182265