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Calcigeroside C2

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 e4da0809-2a10-4299-957d-9a31d247193a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9R,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H94O29S/c1-24(2)18-26(62)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(72)87-58)82-52-47(38(66)32(23-78-52)88-89(73,74)75)86-53-48(85-50-40(68)39(67)36(64)30(20-60)80-50)41(69)44(25(3)79-53)83-51-43(71)46(37(65)31(21-61)81-51)84-49-42(70)45(76-9)29(63)22-77-49/h10,24-25,27,29-53,60-61,63-71H,11-23H2,1-9H3,(H,73,74,75)/t25-,27-,29-,30-,31-,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59+/m1/s1
InChI Key VGRJDWODEBTTOQ-FBMTXGMZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O29S
Molecular Weight 1299.40 g/mol
Exact Mass 1298.56014813 g/mol
Topological Polar Surface Area (TPSA) 439.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.84
H-Bond Acceptor 28
H-Bond Donor 12
Rotatable Bonds 19

Synonyms

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RefChem:122737
253678-31-8
((3R,4R,5R,6S)-5-((2S,3R,4S,5S,6R)-5-((2S,3R,4S,5R,6R)-4-((2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-hydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-hydroxy-6-(((2S,5S,6S,9R,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo(10.8.0.02,9.05,9.013,18)icos-1(20)-en-16-yl)oxy)oxan-3-yl) hydrogen sulfate
[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9R,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

2D Structure

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2D Structure of Calcigeroside C2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8668 86.68%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5616 56.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7868 78.68%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9372 93.72%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.7265 72.65%
CYP3A4 substrate + 0.7515 75.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.7630 76.30%
CYP2C9 inhibition - 0.7410 74.10%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.8690 86.90%
CYP1A2 inhibition - 0.7416 74.16%
CYP2C8 inhibition + 0.7765 77.65%
CYP inhibitory promiscuity - 0.8973 89.73%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5274 52.74%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.7505 75.05%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7436 74.36%
Acute Oral Toxicity (c) III 0.5789 57.89%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.6155 61.55%
Glucocorticoid receptor binding + 0.7940 79.40%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.8224 82.24%
Honey bee toxicity - 0.6162 61.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9830 98.30%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.30% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.70% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.44% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 93.17% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.70% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.58% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.70% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.36% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.38% 89.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.42% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.86% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 87.77% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.52% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.39% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.79% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.52% 95.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.22% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.86% 94.45%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.93% 94.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.51% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.26% 90.08%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.08% 91.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.68% 95.71%
CHEMBL1871 P10275 Androgen Receptor 81.62% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.38% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.33% 91.07%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.77% 92.78%
CHEMBL4581 P52732 Kinesin-like protein 1 80.64% 93.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163087444
LOTUS LTS0060115
wikiData Q105285979