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Physordinose C

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 636bad90-2157-4b2d-a9a9-27a7cb9e61f4
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)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)O)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)O)COC(=O)C)CO)O)OCC(C)C
InChI InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChI Key WCUYNFHBYFOUKI-UTGHZIEOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H54O13
Molecular Weight 622.70 g/mol
Exact Mass 622.35644177 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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CHEMBL1171817

2D Structure

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2D Structure of Physordinose C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7312 73.12%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 0.5686 56.86%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8054 80.54%
P-glycoprotein inhibitior + 0.6346 63.46%
P-glycoprotein substrate - 0.5145 51.45%
CYP3A4 substrate + 0.6525 65.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8963 89.63%
CYP3A4 inhibition - 0.6515 65.15%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.8359 83.59%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.4638 46.38%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6792 67.92%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7508 75.08%
Human Ether-a-go-go-Related Gene inhibition - 0.4174 41.74%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6805 68.05%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7485 74.85%
Androgen receptor binding + 0.6197 61.97%
Thyroid receptor binding - 0.6649 66.49%
Glucocorticoid receptor binding - 0.4795 47.95%
Aromatase binding + 0.6457 64.57%
PPAR gamma + 0.5382 53.82%
Honey bee toxicity - 0.7950 79.50%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5730 57.30%
Fish aquatic toxicity + 0.9082 90.82%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 98.11% 98.03%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.71% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.88% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.79% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 95.00% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.42% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.35% 82.50%
CHEMBL230 P35354 Cyclooxygenase-2 93.20% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.90% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.98% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.65% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.40% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.17% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.37% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.65% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.56% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 83.50% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.07% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.06% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.94% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.48% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.21% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.84% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.78% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.47% 89.05%

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 46872116
NPASS NPC184550
ChEMBL CHEMBL1171817
LOTUS LTS0177816
wikiData Q105302112