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Calcigeroside B

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 ec599e0a-4ae0-4681-a6fe-520ab7e8bb60
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3R,4S,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-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84O27S/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68)/t21-,22-,23-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-/m1/s1
InChI Key SMPNAZUHABPDNJ-POUOKJOOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84O27S
Molecular Weight 1197.30 g/mol
Exact Mass 1196.49206857 g/mol
Topological Polar Surface Area (TPSA) 402.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.02
H-Bond Acceptor 26
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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(-)-Calcigeroside B

2D Structure

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2D Structure of Calcigeroside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8546 85.46%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5400 54.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7962 79.62%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.7126 71.26%
CYP3A4 substrate + 0.7476 74.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.7197 71.97%
CYP2C9 inhibition - 0.7308 73.08%
CYP2C19 inhibition - 0.6979 69.79%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7302 73.02%
CYP2C8 inhibition + 0.7621 76.21%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5358 53.58%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6877 68.77%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6851 68.51%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.5860 58.60%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding + 0.6563 65.63%
PPAR gamma + 0.8281 82.81%
Honey bee toxicity - 0.6033 60.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9905 99.05%

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 97.44% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.73% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.34% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.87% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.41% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.04% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL1871 P10275 Androgen Receptor 88.73% 96.43%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.67% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.39% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.12% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.98% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.91% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.54% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.53% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.42% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.59% 86.92%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.37% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.29% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.85% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.78% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.79% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.46% 97.25%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.46% 85.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.36% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.26% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 163105984
LOTUS LTS0071523
wikiData Q105256088