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2-[5-Hydroxy-6-(hydroxymethyl)-2-[20-hydroxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 0392ac05-474f-492e-a1d6-e1db6a1d2dd3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-6-(hydroxymethyl)-2-[20-hydroxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3C(C=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3C(C=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C51H82O24/c1-19-31-26(74-51(19)11-10-48(3,75-51)18-66-44-39(63)37(61)33(57)27(15-52)69-44)14-24-30-23(7-9-50(24,31)5)49(4)8-6-22(12-21(49)13-25(30)55)68-47-43(73-45-40(64)36(60)32(56)20(2)67-45)42(35(59)29(17-54)71-47)72-46-41(65)38(62)34(58)28(16-53)70-46/h13,19-20,22-47,52-65H,6-12,14-18H2,1-5H3
InChI Key IZVFEOLKXSRPKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O24
Molecular Weight 1079.20 g/mol
Exact Mass 1078.51960348 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.88
H-Bond Acceptor 24
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 2-[5-Hydroxy-6-(hydroxymethyl)-2-[20-hydroxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 + 0.7196 71.96%
Caco-2 - 0.8899 88.99%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8289 82.89%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.5763 57.63%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8699 86.99%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8615 86.15%
Androgen receptor binding + 0.7198 71.98%
Thyroid receptor binding + 0.5395 53.95%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.8017 80.17%
Honey bee toxicity - 0.6401 64.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.68% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.30% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.81% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.68% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.19% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.05% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 86.96% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.16% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.15% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.47% 89.00%
CHEMBL233 P35372 Mu opioid receptor 84.34% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.38% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.80% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.60% 94.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.18% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 81.11% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 80.28% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.07% 98.99%

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.
Solanum abutiloides

Cross-Links

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PubChem 162978217
LOTUS LTS0061619
wikiData Q105123501