PlantaeDB Logo
Login Sign-up

10-[6-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

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 cc44a231-517d-42f1-a185-8937cd31ff1f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-[[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O22/c1-47(2)14-22-21-8-9-28-49(5)12-11-30(48(3,4)27(49)10-13-50(28,6)51(21,7)15-29(56)52(22)16-31(47)72-46(52)65)71-45-41(74-43-39(64)36(61)33(58)24(17-53)68-43)37(62)35(60)26(70-45)20-67-44-40(32(57)23(55)19-66-44)73-42-38(63)34(59)25(18-54)69-42/h8,22-45,53-64H,9-20H2,1-7H3
InChI Key DHXFPJZMEGXGSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-[6-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7728 77.28%
OATP1B3 inhibitior + 0.8221 82.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8542 85.42%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate - 0.5320 53.20%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.7991 79.91%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.5495 54.95%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7728 77.28%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.4936 49.36%
Glucocorticoid receptor binding + 0.7261 72.61%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.7979 79.79%
Honey bee toxicity - 0.6458 64.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9614 96.14%

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 96.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.12% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL1871 P10275 Androgen Receptor 91.52% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.03% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.27% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.17% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.06% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.77% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.36% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.88% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 86.35% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.59% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.40% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.99% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.98% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.89% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.02% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.94% 95.71%

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 162879544
LOTUS LTS0110161
wikiData Q104980960