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2-[2-(4',14-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 e94364ce-9083-4f78-91df-8d0c7221e644
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(4',14-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C
SMILES (Isomeric) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C
InChI InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)39)17(2)28-26(51-38)12-23-21-7-6-19-10-20(11-27(41)37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(40)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3
InChI Key VVAGBYYFFPUDPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(4',14-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8347 83.47%
Caco-2 - 0.8815 88.15%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7397 73.97%
P-glycoprotein inhibitior + 0.6917 69.17%
P-glycoprotein substrate + 0.6381 63.81%
CYP3A4 substrate + 0.7565 75.65%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7639 76.39%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7008 70.08%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8478 84.78%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding - 0.5755 57.55%
Glucocorticoid receptor binding - 0.4899 48.99%
Aromatase binding + 0.6655 66.55%
PPAR gamma + 0.6740 67.40%
Honey bee toxicity - 0.6071 60.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.24% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.02% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.71% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.58% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 94.55% 95.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.07% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.15% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.02% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 88.71% 91.49%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.55% 94.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.44% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.60% 95.89%
CHEMBL1871 P10275 Androgen Receptor 87.39% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.31% 94.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.93% 98.99%
CHEMBL5028 O14672 ADAM10 84.25% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.20% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.09% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.70% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.45% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.17% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.08% 97.36%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.00% 97.53%

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.
Allium cepa

Cross-Links

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PubChem 162977471
LOTUS LTS0209704
wikiData Q105297556