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Zizyphoiside 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 54f8390a-4f38-4194-80b5-a481757c071b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2-[2-[3,5-dihydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(COC(C3O)OC4CCC5(C6CCC7C8C(CC(OC89CC7(C6(CCC5C4(C)C)C)CO9)C=C(C)C)(C)O)C)O)CO)O)O)OC(=O)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(COC(C3O)OC4CCC5(C6CCC7C8C(CC(OC89CC7(C6(CCC5C4(C)C)C)CO9)C=C(C)C)(C)O)C)O)CO)O)O)OC(=O)C)O
InChI InChI=1S/C49H78O18/c1-22(2)16-25-17-47(9,58)40-26-10-11-30-45(7)14-13-31(44(5,6)29(45)12-15-46(30,8)48(26)20-49(40,67-25)60-21-48)64-41-34(55)37(27(52)19-59-41)65-43-36(57)39(33(54)28(18-50)63-43)66-42-35(56)38(62-24(4)51)32(53)23(3)61-42/h16,23,25-43,50,52-58H,10-15,17-21H2,1-9H3
InChI Key DPKBVIDMZOJSPB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H78O18
Molecular Weight 955.10 g/mol
Exact Mass 954.51881563 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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156408-67-2
DTXSID30935437
20-hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 3-o-acetyl-6-deoxyhexopyranosyl-(1->3)hexopyranosyl-(1->3)pentopyranoside
3-O-Acetylrhamnopyranosyl-1-3-glucopyranosyl-1-3-arabinopyraosyl-1-3-jujubogenin
[2-[2-[3,5-dihydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,13-diepoxy-20-hydroxydammar-24-en-3-yl O-3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-3)-

2D Structure

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2D Structure of Zizyphoiside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8976 89.76%
Caco-2 - 0.8816 88.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8092 80.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8025 80.25%
OATP1B3 inhibitior + 0.8763 87.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8874 88.74%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.6396 63.96%
CYP3A4 substrate + 0.7563 75.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.8791 87.91%
CYP2C9 inhibition - 0.8531 85.31%
CYP2C19 inhibition - 0.9084 90.84%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7407 74.07%
CYP inhibitory promiscuity - 0.8860 88.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.5272 52.72%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8068 80.68%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) I 0.5311 53.11%
Estrogen receptor binding + 0.8261 82.61%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.6509 65.09%
PPAR gamma + 0.8283 82.83%
Honey bee toxicity - 0.5785 57.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9455 94.55%

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 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.32% 91.24%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.46% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.30% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.88% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.64% 95.36%
CHEMBL325 Q13547 Histone deacetylase 1 90.12% 95.92%
CHEMBL340 P08684 Cytochrome P450 3A4 89.78% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.08% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.88% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.86% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.59% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.16% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.99% 97.28%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.24% 97.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.09% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.00% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.89% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 83.63% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.48% 92.94%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.45% 89.67%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.42% 95.52%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.93% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.78% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.33% 100.00%
CHEMBL5028 O14672 ADAM10 81.89% 97.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.72% 98.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.40% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.14% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.01% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.48% 82.69%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.33% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.29% 97.86%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.06% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.03% 89.50%

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.
Alphitonia zizyphoides

Cross-Links

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PubChem 190837
LOTUS LTS0264785
wikiData Q82911482