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16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

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 58b31300-1368-4b5c-be8a-97dcf6d11073
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILES (Canonical) CC12CCC3C(C1CC4C2C(=C)C(=O)O4)CCC5C3(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC12CCC3C(C1CC4C2C(=C)C(=O)O4)CCC5C3(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C40H62O19/c1-14-25-21(53-35(14)52)9-18-16-5-4-15-8-20(19(44)10-40(15,3)17(16)6-7-39(18,25)2)54-36-32(51)30(49)33(24(13-43)57-36)58-38-34(29(48)27(46)23(12-42)56-38)59-37-31(50)28(47)26(45)22(11-41)55-37/h15-34,36-38,41-51H,1,4-13H2,2-3H3
InChI Key MAYTXIIGXZPMFA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O19
Molecular Weight 846.90 g/mol
Exact Mass 846.38852974 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -3.46
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7469 74.69%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5542 55.42%
P-glycoprotein inhibitior + 0.7012 70.12%
P-glycoprotein substrate - 0.6921 69.21%
CYP3A4 substrate + 0.7468 74.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.9013 90.13%
CYP2C9 inhibition - 0.9158 91.58%
CYP2C19 inhibition - 0.9084 90.84%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.5566 55.66%
CYP inhibitory promiscuity - 0.9396 93.96%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9145 91.45%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7401 74.01%
Human Ether-a-go-go-Related Gene inhibition + 0.8188 81.88%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8029 80.29%
Acute Oral Toxicity (c) I 0.6455 64.55%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding - 0.6090 60.90%
Glucocorticoid receptor binding + 0.5479 54.79%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.7180 71.80%
Honey bee toxicity - 0.5554 55.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9678 96.78%

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 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.97% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.32% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.39% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 88.89% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.39% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.44% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.54% 83.57%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.52% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.35% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.59% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.16% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.08% 90.00%
CHEMBL1871 P10275 Androgen Receptor 80.75% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.43% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%
CHEMBL204 P00734 Thrombin 80.25% 96.01%

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.
Hosta plantaginea

Cross-Links

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PubChem 85175581
LOTUS LTS0072276
wikiData Q105160584