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[4,5-Dihydroxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

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

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Internal ID 0d06d76c-57fb-4793-aff2-a56b33f5116b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-dihydroxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H68O19/c1-17-14-58-45(39(55)31(17)50)18(2)30-28(64-45)13-25-23-8-7-21-11-22(47)12-29(44(21,6)24(23)9-10-43(25,30)5)61-42-38(63-41-35(54)33(52)36(19(3)59-41)60-20(4)46)37(27(49)16-57-42)62-40-34(53)32(51)26(48)15-56-40/h7,18-19,22-42,47-55H,1,8-16H2,2-6H3
InChI Key ODFXBBXLHINDAH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68O19
Molecular Weight 913.00 g/mol
Exact Mass 912.43547994 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8722 87.22%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7954 79.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9049 90.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7701 77.01%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.7251 72.51%
CYP3A4 substrate + 0.7659 76.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.7706 77.06%
CYP inhibitory promiscuity - 0.9628 96.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5288 52.88%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9092 90.92%
Skin irritation + 0.5514 55.14%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7377 73.77%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6864 68.64%
Acute Oral Toxicity (c) III 0.3994 39.94%
Estrogen receptor binding + 0.8278 82.78%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding - 0.5665 56.65%
Glucocorticoid receptor binding + 0.6441 64.41%
Aromatase binding + 0.6461 64.61%
PPAR gamma + 0.7598 75.98%
Honey bee toxicity - 0.5719 57.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6245 62.45%
Fish aquatic toxicity + 0.9822 98.22%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.36% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.93% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.12% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.68% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.62% 97.25%
CHEMBL204 P00734 Thrombin 88.82% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.62% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.68% 92.50%
CHEMBL1871 P10275 Androgen Receptor 84.00% 96.43%
CHEMBL5028 O14672 ADAM10 83.88% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.88% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.60% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.99% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.84% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.41% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162932192
LOTUS LTS0024152
wikiData Q105189828