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16-[5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11,20-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-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 f9b2428b-0155-41d3-84e1-d6719bd915ae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11,20-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H80O23/c1-17-8-11-51(65-16-17)18(2)29-26(74-51)14-24-28-25(53)13-22-12-23(9-10-49(22,6)30(28)33(56)44(64)50(24,29)7)69-48-43(73-46-38(61)35(58)32(55)20(4)67-46)40(63)42(27(15-52)70-48)72-47-39(62)36(59)41(21(5)68-47)71-45-37(60)34(57)31(54)19(3)66-45/h13,17-21,23-43,45-48,52-63H,8-12,14-16H2,1-7H3
InChI Key JWNIGTXBECBGAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H80O23
Molecular Weight 1061.20 g/mol
Exact Mass 1060.50903879 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -2.79
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 16-[5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-11,20-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7518 75.18%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8143 81.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.8850 88.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8661 86.61%
P-glycoprotein inhibitior + 0.7387 73.87%
P-glycoprotein substrate + 0.5679 56.79%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.9394 93.94%
CYP2C9 inhibition - 0.9389 93.89%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition + 0.6993 69.93%
CYP inhibitory promiscuity - 0.8923 89.23%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4743 47.43%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9053 90.53%
Skin irritation + 0.5160 51.60%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6808 68.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7937 79.37%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9156 91.56%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4772 47.72%
Acute Oral Toxicity (c) III 0.5615 56.15%
Estrogen receptor binding + 0.8656 86.56%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.7361 73.61%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.8230 82.30%
Honey bee toxicity - 0.5477 54.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9544 95.44%

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 97.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.33% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.22% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.54% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.60% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.58% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 86.72% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 86.72% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.61% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.39% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.11% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.19% 95.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.74% 94.50%
CHEMBL3401 O75469 Pregnane X receptor 81.72% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.58% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.67% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.04% 91.24%

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 162854194
LOTUS LTS0001482
wikiData Q105136237