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Convalloside

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 88f3d046-471c-46f2-881b-54b7ac973977
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1
InChI Key CAYUJEAJKPLCAV-TZOZDROWSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O15
Molecular Weight 712.80 g/mol
Exact Mass 712.33062095 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -1.43
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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Bogoroside
13473-51-3
Convallosid [German]
EINECS 236-749-7
CHEMBL1169677
DTXSID40928734
CHEBI:176297
(3beta,5beta)-3-((6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Card-20(22)-enolide, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5alpha)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Convalloside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7963 79.63%
Caco-2 - 0.8876 88.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8579 85.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9152 91.52%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4587 45.87%
P-glycoprotein inhibitior + 0.6708 67.08%
P-glycoprotein substrate + 0.5822 58.22%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8962 89.62%
CYP3A4 inhibition - 0.8731 87.31%
CYP2C9 inhibition - 0.9132 91.32%
CYP2C19 inhibition - 0.9341 93.41%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.5169 51.69%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.5515 55.15%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8079 80.79%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7302 73.02%
skin sensitisation - 0.9252 92.52%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7844 78.44%
Acute Oral Toxicity (c) I 0.8538 85.38%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.8089 80.89%
Thyroid receptor binding - 0.6450 64.50%
Glucocorticoid receptor binding + 0.6079 60.79%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.6914 69.14%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9644 96.44%

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 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.96% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 93.61% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.02% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.98% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.88% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.63% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.74% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.58% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.56% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.44% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.04% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.16% 94.75%

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.
Antiaris toxicaria
Convallaria majalis

Cross-Links

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PubChem 114652
LOTUS LTS0195273
wikiData Q82903551