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[4-Acetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-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 57b4e852-82e5-405f-8d22-59d4145d70b9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4-acetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)O)C)C)OC18C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)O)C)C)OC18C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O
InChI InChI=1S/C48H72O20/c1-18-16-60-48(42(58)38(18)66-43-36(56)35(55)33(53)20(3)61-43)19(2)32-30(68-48)15-28-26-10-9-24-13-25(51)14-31(47(24,8)27(26)11-12-46(28,32)7)65-45-41(34(54)29(52)17-59-45)67-44-37(57)40(64-23(6)50)39(21(4)62-44)63-22(5)49/h9,19-21,25-45,51-58H,1,10-17H2,2-8H3
InChI Key DRNJZLPJLMDTMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72O20
Molecular Weight 969.10 g/mol
Exact Mass 968.46169468 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-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 + 0.8510 85.10%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior + 0.7506 75.06%
P-glycoprotein substrate + 0.7477 74.77%
CYP3A4 substrate + 0.7683 76.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8898 88.98%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.9239 92.39%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.7832 78.32%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4974 49.74%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9047 90.47%
Skin irritation + 0.5612 56.12%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6964 69.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7827 78.27%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6070 60.70%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7576 75.76%
Acute Oral Toxicity (c) III 0.4190 41.90%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.5264 52.64%
Glucocorticoid receptor binding + 0.7885 78.85%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.8152 81.52%
Honey bee toxicity - 0.5428 54.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9874 98.74%

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 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.00% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.89% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.95% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.69% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.50% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.03% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.78% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.79% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.69% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL1871 P10275 Androgen Receptor 85.51% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.47% 94.50%
CHEMBL5028 O14672 ADAM10 84.86% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.16% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.03% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.02% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.27% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.21% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.19% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.06% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.02% 96.77%

Plants that contains it

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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.
Dracaena cambodiana

Cross-Links

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PubChem 162993447
LOTUS LTS0033584
wikiData Q104987532