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[4,5-Diacetyloxy-6-[4,5-dihydroxy-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 9adc50d8-487b-4302-b3de-83145f4fb973
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-diacetyloxy-6-[4,5-dihydroxy-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/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3
InChI Key MBDYQOIVJMSYGC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64O17
Molecular Weight 865.00 g/mol
Exact Mass 864.41435057 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-6-[4,5-dihydroxy-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 + 0.9211 92.11%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8606 86.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8411 84.11%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.7166 71.66%
CYP3A4 substrate + 0.7668 76.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8250 82.50%
CYP2C9 inhibition - 0.8846 88.46%
CYP2C19 inhibition - 0.9143 91.43%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.8676 86.76%
CYP2C8 inhibition + 0.7653 76.53%
CYP inhibitory promiscuity - 0.9769 97.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4506 45.06%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9073 90.73%
Skin irritation + 0.6019 60.19%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5079 50.79%
skin sensitisation - 0.8967 89.67%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7112 71.12%
Acute Oral Toxicity (c) I 0.4311 43.11%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding - 0.5095 50.95%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.8037 80.37%
Honey bee toxicity - 0.5616 56.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9898 98.98%

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 98.68% 96.09%
CHEMBL204 P00734 Thrombin 96.68% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 96.11% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.81% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.58% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.30% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.39% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 88.25% 91.19%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.66% 94.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.50% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.89% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.55% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.41% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.71% 97.09%
CHEMBL1871 P10275 Androgen Receptor 84.01% 96.43%
CHEMBL5028 O14672 ADAM10 83.49% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.99% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.50% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.22% 97.28%

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 draco

Cross-Links

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PubChem 85156410
LOTUS LTS0143915
wikiData Q105160689