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Zygophyloside P

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 c76b5504-96aa-48f6-9084-89cd1e50a87e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OS(=O)(=O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C41H64O17S/c1-19-9-14-40(36(50)57-33-31(47)30(46)29(45)23(17-42)55-33)15-16-41(35(48)49)21(27(40)20(19)2)7-8-25-38(5)12-11-26(37(3,4)24(38)10-13-39(25,41)6)56-34-32(58-59(51,52)53)28(44)22(43)18-54-34/h7,19-20,22-34,42-47H,8-18H2,1-6H3,(H,48,49)(H,51,52,53)/t19-,20+,22-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,38+,39-,40+,41-/m1/s1
InChI Key XWXIOLSFMICCLT-SYJOHFDQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64O17S
Molecular Weight 861.00 g/mol
Exact Mass 860.38642174 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

2D Structure

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2D Structure of Zygophyloside P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8165 81.65%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5813 58.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7603 76.03%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.7487 74.87%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate + 0.5053 50.53%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8014 80.14%
CYP2C9 inhibition - 0.7532 75.32%
CYP2C19 inhibition - 0.7218 72.18%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.7295 72.95%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5719 57.19%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7513 75.13%
Skin corrosion - 0.9060 90.60%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3943 39.43%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7709 77.09%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9621 96.21%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.5985 59.85%
Glucocorticoid receptor binding + 0.7043 70.43%
Aromatase binding + 0.6009 60.09%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9873 98.73%

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 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 92.70% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.98% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.62% 97.36%
CHEMBL5028 O14672 ADAM10 84.78% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.69% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.68% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.11% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.78% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.06% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 81.70% 90.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.45% 86.92%

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.
Zygophyllum fabago

Cross-Links

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PubChem 25058644
LOTUS LTS0254547
wikiData Q105343852