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2-[4-Hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-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-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 37a3d8a2-bc96-4d1d-9664-ed8b52141339
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-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-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C45H72O17/c1-19-9-14-45(55-18-19)20(2)29-27(62-45)16-44(54)26-8-7-23-15-24(10-12-42(23,5)25(26)11-13-43(29,44)6)58-41-38(61-40-35(52)33(50)31(48)22(4)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)21(3)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3
InChI Key PVGIAHFTLZULFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O17
Molecular Weight 885.00 g/mol
Exact Mass 884.47695082 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.36
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-(2-hydroxy-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-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 - 0.8898 88.98%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior + 0.7312 73.12%
P-glycoprotein substrate + 0.5358 53.58%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
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 + 0.7347 73.47%
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 - 0.9122 91.22%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7617 76.17%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6446 64.46%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8490 84.90%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding - 0.5588 55.88%
Glucocorticoid receptor binding + 0.6029 60.29%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.5946 59.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5250 52.50%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.21% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.58% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.22% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.05% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.01% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 91.94% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.82% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.80% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.39% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.68% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 84.25% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.81% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.64% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.07% 91.71%
CHEMBL2581 P07339 Cathepsin D 82.84% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.73% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.71% 94.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.14% 97.53%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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.
Dracaena cochinchinensis

Cross-Links

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PubChem 163017304
LOTUS LTS0263664
wikiData Q105215439