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2-[6-[[2,6-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-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 07b35742-a5b5-4624-9dd6-37b6f2395025
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[6-[[2,6-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H84O23/c1-20(19-66-44-38(60)37(59)34(56)29(17-52)70-44)9-14-51(65)21(2)31-28(74-51)16-50(64)27-8-7-24-15-25(10-12-48(24,5)26(27)11-13-49(31,50)6)69-47-43(73-46-40(62)36(58)33(55)23(4)68-46)41(63)42(30(18-53)71-47)72-45-39(61)35(57)32(54)22(3)67-45/h7,20-23,25-47,52-65H,8-19H2,1-6H3
InChI Key SEZJMUQQNKASSP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O23
Molecular Weight 1065.20 g/mol
Exact Mass 1064.54033892 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.86
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[[2,6-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-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 - 0.8885 88.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8640 86.40%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.6661 66.61%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8441 84.41%
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 + 0.7132 71.32%
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 - 0.9035 90.35%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8142 81.42%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8188 81.88%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8468 84.68%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.5682 56.82%
Glucocorticoid receptor binding + 0.7176 71.76%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.8108 81.08%
Honey bee toxicity - 0.6245 62.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5850 58.50%
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 99.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.04% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.18% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.45% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.22% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.51% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.37% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.33% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.10% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.70% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.22% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.46% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.06% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.30% 98.05%
CHEMBL1914 P06276 Butyrylcholinesterase 86.06% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.21% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.15% 92.86%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.74% 91.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.31% 97.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.79% 98.46%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.66% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.64% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.60% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.12% 96.90%

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 162859301
LOTUS LTS0143910
wikiData Q105251630