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16-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-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 a383c67e-cab7-4a7b-993d-bff5e7185d4e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O17/c1-18-7-10-43(56-14-18)19(2)30-27(60-43)12-24-22-6-5-20-11-21(8-9-41(20,3)23(22)13-29(46)42(24,30)4)57-40-36(52)33(49)37(59-39-35(51)32(48)26(45)16-54-39)28(58-40)17-55-38-34(50)31(47)25(44)15-53-38/h18-28,30-40,44-45,47-52H,5-17H2,1-4H3
InChI Key OUCDJSWSAODKNK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O17
Molecular Weight 857.00 g/mol
Exact Mass 856.44565070 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-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 + 0.6347 63.47%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7546 75.46%
OATP2B1 inhibitior - 0.8708 87.08%
OATP1B1 inhibitior + 0.8818 88.18%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7172 71.72%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate + 0.5658 56.58%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.9408 94.08%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.9042 90.42%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.9335 93.35%
CYP2C8 inhibition + 0.6013 60.13%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6048 60.48%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9385 93.85%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7266 72.66%
Acute Oral Toxicity (c) I 0.7810 78.10%
Estrogen receptor binding + 0.8327 83.27%
Androgen receptor binding + 0.7079 70.79%
Thyroid receptor binding - 0.5878 58.78%
Glucocorticoid receptor binding + 0.5734 57.34%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.6991 69.91%
Honey bee toxicity - 0.5670 56.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8905 89.05%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.04% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.86% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.85% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.60% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.47% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.36% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.18% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.11% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 85.29% 95.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.20% 91.49%
CHEMBL204 P00734 Thrombin 82.84% 96.01%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.25% 97.50%
CHEMBL5957 P21589 5'-nucleotidase 81.79% 97.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.62% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.44% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL233 P35372 Mu opioid receptor 80.55% 97.93%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.23% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.11% 94.00%

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.
Asparagus filicinus

Cross-Links

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PubChem 74071571
LOTUS LTS0069306
wikiData Q105200000