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Pescaproside A

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 d3031c81-4a40-4b86-8405-a5aedee42ce0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name methyl (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecanoyloxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(CCCCC)CCCCCCCCCC(=O)OC)C)O)O)C)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)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]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)C)O)O)C)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
InChI InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1
InChI Key MHVINGJQHVKKSE-RVBJTDSWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C59H106O24
Molecular Weight 1199.50 g/mol
Exact Mass 1198.70740424 g/mol
Topological Polar Surface Area (TPSA) 347.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 35

Synonyms

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CHEMBL510033

2D Structure

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2D Structure of Pescaproside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5350 53.50%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7577 75.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.8440 84.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.5718 57.18%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7670 76.70%
CYP2C9 inhibition - 0.9189 91.89%
CYP2C19 inhibition - 0.8233 82.33%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.9203 92.03%
CYP2C8 inhibition - 0.6520 65.20%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7552 75.52%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8169 81.69%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9060 90.60%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4906 49.06%
Acute Oral Toxicity (c) III 0.6740 67.40%
Estrogen receptor binding + 0.8632 86.32%
Androgen receptor binding - 0.4883 48.83%
Thyroid receptor binding + 0.5209 52.09%
Glucocorticoid receptor binding + 0.7020 70.20%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.7615 76.15%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7594 75.94%
Fish aquatic toxicity + 0.9047 90.47%

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 98.16% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.50% 92.50%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL256 P0DMS8 Adenosine A3 receptor 90.35% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 90.14% 98.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.58% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 89.43% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.61% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.47% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.05% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.67% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.36% 92.86%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 87.23% 91.83%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.88% 85.94%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.17% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.68% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.46% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.34% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.14% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.80% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.91% 86.33%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 82.05% 85.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.86% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.70% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.36% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.21% 96.47%
CHEMBL2474 P53582 Methionine aminopeptidase 1 80.00% 97.09%

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 21575465
LOTUS LTS0243771
wikiData Q103815827