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[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-4,5-dihydroxy-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 fc8adfed-b5dc-43f8-b256-3c9941f465f7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [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-4,5-dihydroxy-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)O)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)O)O)C)C)OC18C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O
InChI InChI=1S/C46H70O19/c1-17-15-58-46(40(56)37(17)63-41-35(54)33(52)31(50)19(3)59-41)18(2)30-28(65-46)14-26-24-9-8-22-12-23(48)13-29(45(22,7)25(24)10-11-44(26,30)6)62-43-39(32(51)27(49)16-57-43)64-42-36(55)34(53)38(20(4)60-42)61-21(5)47/h8,18-20,23-43,48-56H,1,9-16H2,2-7H3
InChI Key BGDNIBDSZSTUIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O19
Molecular Weight 927.00 g/mol
Exact Mass 926.45113000 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.72
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 [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-4,5-dihydroxy-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 - 0.8836 88.36%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7954 79.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9049 90.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8487 84.87%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.7390 73.90%
CYP3A4 substrate + 0.7687 76.87%
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 + 0.7807 78.07%
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 - 0.9080 90.80%
Skin irritation + 0.5514 55.14%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6964 69.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7918 79.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6070 60.70%
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 - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.3994 39.94%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding - 0.5383 53.83%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.6236 62.36%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.5429 54.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5845 58.45%
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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.52% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.88% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.32% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.95% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.27% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.13% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.59% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.64% 92.50%
CHEMBL1871 P10275 Androgen Receptor 85.44% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.14% 94.50%
CHEMBL5028 O14672 ADAM10 84.86% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 84.29% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.01% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.99% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.58% 94.00%
CHEMBL2581 P07339 Cathepsin D 82.17% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.13% 85.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.84% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.19% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.09% 92.62%

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 angustifolia
Dracaena cambodiana

Cross-Links

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PubChem 85415847
LOTUS LTS0110495
wikiData Q104935420