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16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 9d8481c2-eacc-42f7-87fd-601014a8193e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C51H82O25/c1-18-7-8-51(67-17-18)19(2)32-26(76-51)10-23-21-6-5-20-9-25(24(56)12-49(20,3)22(21)11-31(57)50(23,32)4)68-45-41(66)38(63)42(30(16-55)72-45)73-48-44(75-47-40(65)37(62)34(59)28(14-53)70-47)43(35(60)29(15-54)71-48)74-46-39(64)36(61)33(58)27(13-52)69-46/h18-30,32-48,52-56,58-66H,5-17H2,1-4H3
InChI Key ZIALSUYQMJXFAT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O25
Molecular Weight 1095.20 g/mol
Exact Mass 1094.51451810 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -4.76
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 + 0.5734 57.34%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7299 72.99%
OATP2B1 inhibitior - 0.8735 87.35%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7786 77.86%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate - 0.6017 60.17%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.9261 92.61%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.6454 64.54%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.6168 61.68%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8243 82.43%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9422 94.22%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5962 59.62%
Acute Oral Toxicity (c) I 0.7641 76.41%
Estrogen receptor binding + 0.8535 85.35%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.6363 63.63%
PPAR gamma + 0.7782 77.82%
Honey bee toxicity - 0.5388 53.88%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8173 81.73%

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 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.18% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.04% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.65% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.61% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 87.42% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.68% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.09% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.73% 96.21%
CHEMBL1902 P62942 FK506-binding protein 1A 85.20% 97.05%
CHEMBL220 P22303 Acetylcholinesterase 84.99% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.02% 91.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.60% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.20% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.77% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.55% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.86% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.16% 92.94%

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.
Agave utahensis

Cross-Links

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PubChem 74932595
LOTUS LTS0176447
wikiData Q105376214