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2-[4-Hydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-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 14462e43-df71-47d6-a00b-840022f4e69e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19C(CC(CO9)CO)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19C(CC(CO9)CO)O
InChI InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3
InChI Key HMDYSOWCVAYVMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.82
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-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 + 0.7571 75.71%
Caco-2 - 0.8899 88.99%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8413 84.13%
P-glycoprotein inhibitior + 0.7271 72.71%
P-glycoprotein substrate + 0.6040 60.40%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7661 76.61%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9134 91.34%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7935 79.35%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9601 96.01%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8376 83.76%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8519 85.19%
Androgen receptor binding + 0.7316 73.16%
Thyroid receptor binding - 0.5616 56.16%
Glucocorticoid receptor binding + 0.5858 58.58%
Aromatase binding + 0.6799 67.99%
PPAR gamma + 0.7558 75.58%
Honey bee toxicity - 0.5739 57.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.25% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.80% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.89% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.99% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.51% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.77% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.58% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.30% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.25% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.89% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.55% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.17% 96.61%
CHEMBL2581 P07339 Cathepsin D 86.16% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.43% 89.05%
CHEMBL1871 P10275 Androgen Receptor 82.36% 96.43%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.83% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.54% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%

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.
Borassus flabellifer

Cross-Links

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PubChem 162882603
LOTUS LTS0088803
wikiData Q105030467