PlantaeDB Logo
Login Sign-up

Antiaroside F

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 e661c26c-52b9-481c-a321-ff85b054066e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)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](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI InChI=1S/C35H52O15/c1-15-24(38)26(40)28(42)30(47-15)48-18-5-9-34(32(44)50-31-29(43)27(41)25(39)22(13-36)49-31)17(12-18)3-4-21-20(34)6-8-33(2)19(7-10-35(21,33)45)16-11-23(37)46-14-16/h11,15,17-22,24-31,36,38-43,45H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31-,33+,34+,35-/m0/s1
InChI Key TZDYBTCOMXAYIA-BTBMPPRUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H52O15
Molecular Weight 712.80 g/mol
Exact Mass 712.33062095 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

Top
CHEMBL1169851

2D Structure

Top
2D Structure of Antiaroside F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7963 79.63%
Caco-2 - 0.8857 88.57%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8579 85.79%
OATP2B1 inhibitior - 0.7326 73.26%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4567 45.67%
P-glycoprotein inhibitior + 0.6570 65.70%
P-glycoprotein substrate + 0.6535 65.35%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8916 89.16%
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 + 0.4623 46.23%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.5515 55.15%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6824 68.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8274 82.74%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9252 92.52%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9077 90.77%
Acute Oral Toxicity (c) I 0.8538 85.38%
Estrogen receptor binding + 0.8213 82.13%
Androgen receptor binding + 0.7946 79.46%
Thyroid receptor binding - 0.6363 63.63%
Glucocorticoid receptor binding + 0.6080 60.80%
Aromatase binding + 0.6695 66.95%
PPAR gamma + 0.6431 64.31%
Honey bee toxicity - 0.6584 65.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9644 96.44%

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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.87% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.29% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.52% 81.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.06% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.71% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.25% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.73% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.71% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.14% 93.04%
CHEMBL2581 P07339 Cathepsin D 86.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.21% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.91% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.73% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.70% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.67% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.05% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.68% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.32% 90.00%

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.
Antiaris toxicaria

Cross-Links

Top
PubChem 49799051
LOTUS LTS0010146
wikiData Q105268037