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Physordinose 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 fcfb134c-1060-4554-955a-298022725700
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)CO)O)OCC(C)C)COC(=O)C)CO)O)OCC(C)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OCC(C)C)COC(=O)C)CO)O)OCC(C)C
InChI InChI=1S/C34H62O13/c1-7-8-9-10-11-12-13-14-15-16-27(38)45-31-30(41-19-22(2)3)28(39)25(17-35)44-33(31)47-34(21-43-24(6)37)32(42-20-23(4)5)29(40)26(18-36)46-34/h22-23,25-26,28-33,35-36,39-40H,7-21H2,1-6H3/t25-,26-,28-,29-,30+,31-,32+,33-,34+/m1/s1
InChI Key VCEVJQODZQDDCZ-GJNRDOBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H62O13
Molecular Weight 678.80 g/mol
Exact Mass 678.41904203 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 23

Synonyms

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CHEMBL1171815

2D Structure

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2D Structure of Physordinose A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5733 57.33%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8610 86.10%
OATP2B1 inhibitior - 0.5660 56.60%
OATP1B1 inhibitior + 0.8261 82.61%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8027 80.27%
P-glycoprotein inhibitior + 0.6992 69.92%
P-glycoprotein substrate - 0.5197 51.97%
CYP3A4 substrate + 0.6589 65.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8941 89.41%
CYP3A4 inhibition - 0.5942 59.42%
CYP2C9 inhibition - 0.8255 82.55%
CYP2C19 inhibition - 0.8274 82.74%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6661 66.61%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7808 78.08%
Human Ether-a-go-go-Related Gene inhibition - 0.4458 44.58%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.7412 74.12%
Acute Oral Toxicity (c) III 0.5448 54.48%
Estrogen receptor binding + 0.7646 76.46%
Androgen receptor binding + 0.6673 66.73%
Thyroid receptor binding - 0.6421 64.21%
Glucocorticoid receptor binding + 0.5600 56.00%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.5618 56.18%
Honey bee toxicity - 0.7525 75.25%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5806 58.06%
Fish aquatic toxicity + 0.8969 89.69%

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
CHEMBL299 P17252 Protein kinase C alpha 99.33% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 98.08% 97.79%
CHEMBL2581 P07339 Cathepsin D 97.65% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.68% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.90% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 95.85% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.71% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.39% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 94.11% 89.63%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.81% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.54% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.18% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 88.65% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.01% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.88% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.77% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.78% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.73% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.67% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.99% 94.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.71% 95.36%
CHEMBL2885 P07451 Carbonic anhydrase III 83.97% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 83.88% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.52% 83.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.43% 80.33%
CHEMBL237 P41145 Kappa opioid receptor 82.21% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.18% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.39% 96.90%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.97% 92.32%

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.
Physalis sordida

Cross-Links

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PubChem 46872008
NPASS NPC291228
ChEMBL CHEMBL1171815
LOTUS LTS0051791
wikiData Q105283655