PlantaeDB Logo
Login Sign-up

Condurango glycoside A

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

Top
Internal ID c578f7c6-6211-4cf1-a1af-c05b3f7daa70
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1
InChI Key ZKWQLHAAXWFVPF-GAAJSAFMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H78O17
Molecular Weight 987.20 g/mol
Exact Mass 986.52390102 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

Top
11051-90-4
[(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
[(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,
CHEBI:81180
HY-N12233
CS-0895836
Q27155131

2D Structure

Top
2D Structure of Condurango glycoside A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8932 89.32%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6296 62.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.8350 83.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.7633 76.33%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.7133 71.33%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.9250 92.50%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.8113 81.13%
CYP2C8 inhibition + 0.7342 73.42%
CYP inhibitory promiscuity - 0.9608 96.08%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5600 56.00%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.5658 56.58%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8280 82.80%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9019 90.19%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8761 87.61%
Acute Oral Toxicity (c) I 0.4479 44.79%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding + 0.6099 60.99%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6129 61.29%
PPAR gamma + 0.8167 81.67%
Honey bee toxicity - 0.6506 65.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9703 97.03%

Targets

Top

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 99.31% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.90% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.15% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.10% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 95.65% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.87% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.13% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.03% 89.00%
CHEMBL5028 O14672 ADAM10 90.79% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.80% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.72% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.81% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.80% 98.95%
CHEMBL4302 P08183 P-glycoprotein 1 84.52% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.91% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.18% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.06% 89.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.85% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.36% 93.00%

Plants that contains it

Top
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

Top
PubChem 6450222
LOTUS LTS0224750
wikiData Q27155131