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Albizoside 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 df52d499-de32-49b5-b754-91f393b66755
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,47+,48-,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61+,62+,63-,64-,65-,66+,67-,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1
InChI Key BQDFVCQKHXIFEZ-DEUCODPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C107H170O54
Molecular Weight 2320.50 g/mol
Exact Mass 2320.0589997 g/mol
Topological Polar Surface Area (TPSA) 841.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -8.75
H-Bond Acceptor 54
H-Bond Donor 29
Rotatable Bonds 38

Synonyms

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CHEBI:65381
CHEMBL563621

2D Structure

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2D Structure of Albizoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8249 82.49%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7315 73.15%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9523 95.23%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.7801 78.01%
CYP3A4 substrate + 0.7621 76.21%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.8456 84.56%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8954 89.54%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7281 72.81%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8889 88.89%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding - 0.5681 56.81%
Androgen receptor binding + 0.7707 77.07%
Thyroid receptor binding + 0.8015 80.15%
Glucocorticoid receptor binding + 0.8452 84.52%
Aromatase binding + 0.8048 80.48%
PPAR gamma + 0.8010 80.10%
Honey bee toxicity - 0.5855 58.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.64% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.55% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.80% 97.36%
CHEMBL325 Q13547 Histone deacetylase 1 94.78% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.40% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.90% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.30% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.92% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.16% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.72% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.38% 96.90%
CHEMBL2581 P07339 Cathepsin D 87.09% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 87.03% 94.73%
CHEMBL233 P35372 Mu opioid receptor 86.64% 97.93%
CHEMBL5028 O14672 ADAM10 86.22% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.86% 95.50%
CHEMBL1871 P10275 Androgen Receptor 85.83% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.22% 92.50%
CHEMBL5957 P21589 5'-nucleotidase 83.47% 97.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.43% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.29% 85.31%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.06% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.55% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.72% 89.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.59% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.15% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.06% 93.00%

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.
Albizia chinensis

Cross-Links

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PubChem 42639816
LOTUS LTS0051619
wikiData Q27133826