PlantaeDB Logo
Login Sign-up

[4,5-Diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-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

Top
Internal ID f4f3fcc2-77a7-4774-bd55-255482cf54c0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C55H84O25/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/h10,20-23,28-52,59-67H,11-19H2,1-9H3
InChI Key HERCGLVMEHABRN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C55H84O25
Molecular Weight 1145.20 g/mol
Exact Mass 1144.53016816 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.03
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4,5-Diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8662 86.62%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8523 85.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8477 84.77%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9527 95.27%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.7035 70.35%
CYP3A4 substrate + 0.7676 76.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.9248 92.48%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.9405 94.05%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition + 0.7867 78.67%
CYP inhibitory promiscuity - 0.9720 97.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4636 46.36%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9007 90.07%
Skin irritation + 0.5449 54.49%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7882 78.82%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7385 73.85%
Acute Oral Toxicity (c) I 0.4510 45.10%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.7412 74.12%
Thyroid receptor binding + 0.5955 59.55%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.6122 61.22%
PPAR gamma + 0.8292 82.92%
Honey bee toxicity - 0.5574 55.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6145 61.45%
Fish aquatic toxicity + 0.9754 97.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.87% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.23% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.11% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.59% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.76% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 89.45% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.43% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.39% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL204 P00734 Thrombin 85.97% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.83% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.69% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.60% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.39% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.33% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.08% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.63% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.25% 85.31%
CHEMBL1871 P10275 Androgen Receptor 81.97% 96.43%
CHEMBL5028 O14672 ADAM10 81.19% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.41% 94.50%

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.
Ophiopogon japonicus

Cross-Links

Top
PubChem 85099349
LOTUS LTS0243586
wikiData Q105026996