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[4,5-Diacetyloxy-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-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-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 00d9a116-55ee-4621-bcd2-1b19c78ade1c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-diacetyloxy-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-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)C)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)C)O)O)O)O
InChI InChI=1S/C55H82O25/c1-20-17-70-55(48(67)42(20)77-50-41(66)39(64)37(62)22(3)71-50)21(2)36-34(80-55)16-31-29-11-10-27-14-28(59)15-35(54(27,9)30(29)12-13-53(31,36)8)76-51-46(44(33(61)19-69-51)78-49-40(65)38(63)32(60)18-68-49)79-52-47(75-26(7)58)45(74-25(6)57)43(23(4)72-52)73-24(5)56/h10,21-23,28-52,59-67H,1,11-19H2,2-9H3
InChI Key HZKLFYZYQUFAMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H82O25
Molecular Weight 1143.20 g/mol
Exact Mass 1142.51451810 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.11
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-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-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-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 + 0.8510 85.10%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9576 95.76%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.7398 73.98%
CYP3A4 substrate + 0.7684 76.84%
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 + 0.7955 79.55%
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 - 0.9002 90.02%
Skin irritation + 0.5612 56.12%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6864 68.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6070 60.70%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6408 64.08%
Acute Oral Toxicity (c) III 0.4190 41.90%
Estrogen receptor binding + 0.8103 81.03%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6037 60.37%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.8291 82.91%
Honey bee toxicity - 0.5506 55.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6045 60.45%
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 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.45% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.65% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.28% 89.00%
CHEMBL204 P00734 Thrombin 93.12% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.77% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.36% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.18% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.54% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.65% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.09% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.38% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.15% 90.17%
CHEMBL2581 P07339 Cathepsin D 83.95% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 83.56% 94.73%
CHEMBL1871 P10275 Androgen Receptor 83.41% 96.43%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.62% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.34% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.48% 94.50%

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.
Blumea obliqua
Dracaena angustifolia

Cross-Links

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PubChem 74096938
LOTUS LTS0221788
wikiData Q105001755