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Betavulgaroside III

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 98dd621e-6e44-4da1-a02e-2a27e7edd619
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@@H]([C@H](C(=O)O)O)OCC(=O)O)O
InChI InChI=1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,48,51-56H,9-20H2,1-7H3,(H,49,50)(H,57,58)(H,59,60)/t22-,23+,24-,25+,26-,28+,29-,30+,31-,32+,33-,34-,35-,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChI Key GNCYMXULNXKROG-SMDNZYBKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H72O20
Molecular Weight 957.10 g/mol
Exact Mass 956.46169468 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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(2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

2D Structure

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2D Structure of Betavulgaroside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7460 74.60%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6786 67.86%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate - 0.5998 59.98%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7638 76.38%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8822 88.22%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9340 93.40%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7602 76.02%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding - 0.5190 51.90%
Glucocorticoid receptor binding + 0.7673 76.73%
Aromatase binding + 0.5978 59.78%
PPAR gamma + 0.7977 79.77%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9585 95.85%

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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.57% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.92% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.55% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.05% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 83.35% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.01% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.79% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.68% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.98% 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.
Bassia indica
Beta vulgaris

Cross-Links

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PubChem 6918742
LOTUS LTS0040343
wikiData Q105012313