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14-[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one

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 544ac66d-ce5a-48f6-b92f-d6ab7c9569d9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70O23/c1-16-11-64-47(39(58)29(16)52)17(2)27-22-7-8-23-21(28(22)32(55)36(27)70-47)6-5-19-9-20(49)10-26(45(19,23)4)66-43-38(35(25(51)13-62-43)67-41-33(56)31(54)24(50)12-61-41)69-42-34(57)37(30(53)18(3)65-42)68-44-40(59)46(60,14-48)15-63-44/h5,16-18,20-21,23-27,29-31,33-44,48-54,56-60H,6-15H2,1-4H3
InChI Key DTEXDRWNOZAWNZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O23
Molecular Weight 1003.00 g/mol
Exact Mass 1002.43078848 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -4.28
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8294 82.94%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8297 82.97%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8880 88.80%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.7478 74.78%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.9196 91.96%
CYP2C9 inhibition - 0.9244 92.44%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition + 0.8005 80.05%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9079 90.79%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7568 75.68%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.7168 71.68%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8559 85.59%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.5210 52.10%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.6292 62.92%
PPAR gamma + 0.7958 79.58%
Honey bee toxicity - 0.6161 61.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9416 94.16%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.18% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.87% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.37% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.47% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.38% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.42% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.21% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.83% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.68% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.69% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.45% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.75% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.02% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.38% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.42% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.78% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 80.83% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162894315
LOTUS LTS0273529
wikiData Q104988247