PlantaeDB Logo
Login Sign-up

Hosenkoside K [M+H]+

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 76cbd5cc-2530-4287-9cb5-76bc2afd121a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)35(61)28(18-57)76-48/h23-49,55-70H,6-22H2,1-5H3
InChI Key JWINIHBXRZXFKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H92O25
Molecular Weight 1141.30 g/mol
Exact Mass 1140.59276842 g/mol
Topological Polar Surface Area (TPSA) 407.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -4.16
H-Bond Acceptor 25
H-Bond Donor 16
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Hosenkoside K [M+H]+

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7127 71.27%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6987 69.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.8695 86.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7008 70.08%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate - 0.5460 54.60%
CYP3A4 substrate + 0.7335 73.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9673 96.73%
CYP2C9 inhibition - 0.9196 91.96%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.9670 96.70%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.6674 66.74%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6899 68.99%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7848 78.48%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8197 81.97%
skin sensitisation - 0.9475 94.75%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.6892 68.92%
Acute Oral Toxicity (c) I 0.3844 38.44%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.5217 52.17%
Glucocorticoid receptor binding + 0.6759 67.59%
Aromatase binding + 0.6268 62.68%
PPAR gamma + 0.7726 77.26%
Honey bee toxicity - 0.6445 64.45%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7686 76.86%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.82% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.25% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.62% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.10% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 88.87% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.15% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.73% 95.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.95% 97.36%
CHEMBL2581 P07339 Cathepsin D 85.59% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.53% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.72% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.37% 98.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.89% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.50% 92.98%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.26% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.04% 95.56%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.92% 91.65%

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.
Impatiens balsamina

Cross-Links

Top
PubChem 85085043
LOTUS LTS0033282
wikiData Q105136178