PlantaeDB Logo
Login Sign-up

Hovenidulcioside A2

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 00f13578-e55d-46b1-8431-0e2c481ffccb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3-[4b,8,8,10a-tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3
InChI Key QYJNHCJKVKCJTN-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H58O12
Molecular Weight 706.90 g/mol
Exact Mass 706.39282728 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
CHEBI:180639
[3-[4b,8,8,10a-tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxo-2H-uran-2-yl)butan-2-yl] acetate

2D Structure

Top
2D Structure of Hovenidulcioside A2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7491 74.91%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8741 87.41%
OATP2B1 inhibitior - 0.8665 86.65%
OATP1B1 inhibitior + 0.7815 78.15%
OATP1B3 inhibitior + 0.8341 83.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6781 67.81%
P-glycoprotein inhibitior + 0.7952 79.52%
P-glycoprotein substrate + 0.5276 52.76%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.9028 90.28%
CYP2C9 inhibition - 0.8323 83.23%
CYP2C19 inhibition - 0.9040 90.40%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.6954 69.54%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5624 56.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.5713 57.13%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6636 66.36%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7407 74.07%
skin sensitisation - 0.9096 90.96%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6620 66.20%
Acute Oral Toxicity (c) III 0.5655 56.55%
Estrogen receptor binding + 0.7415 74.15%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding - 0.6034 60.34%
Glucocorticoid receptor binding + 0.7356 73.56%
Aromatase binding + 0.7045 70.45%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.6496 64.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9770 97.70%

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
CHEMBL2581 P07339 Cathepsin D 97.78% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.40% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.05% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.32% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 89.95% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.22% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.06% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.94% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.97% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.09% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.63% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 82.55% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 82.48% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.34% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.23% 93.56%
CHEMBL5028 O14672 ADAM10 82.21% 97.50%
CHEMBL204 P00734 Thrombin 81.68% 96.01%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.60% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.53% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.53% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.83% 97.47%

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.
Hovenia dulcis

Cross-Links

Top
PubChem 85084179
LOTUS LTS0245694
wikiData Q105230204