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17-[7-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

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 e7d8a4d5-df99-449b-be1c-345d9ee4d233
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-[7-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical) CC(CCC(=C)C(C)COC1C(C(C(CO1)O)O)OC2C(C(C(CO2)O)O)OC)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O
SMILES (Isomeric) CC(CCC(=C)C(C)COC1C(C(C(CO1)O)O)OC2C(C(C(CO2)O)O)OC)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O
InChI InChI=1S/C39H66O14/c1-18(20(3)15-50-35-33(31(47)26(44)16-51-35)53-36-32(49-6)30(46)25(43)17-52-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)48/h19-36,40-48H,1,7-17H2,2-6H3
InChI Key MXKSWBGGFMZJOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O14
Molecular Weight 758.90 g/mol
Exact Mass 758.44525677 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[7-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6474 64.74%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6054 60.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior + 0.9076 90.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7841 78.41%
P-glycoprotein inhibitior + 0.7136 71.36%
P-glycoprotein substrate + 0.6852 68.52%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9615 96.15%
CYP2C9 inhibition - 0.8928 89.28%
CYP2C19 inhibition - 0.8610 86.10%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.8998 89.98%
CYP2C8 inhibition + 0.6035 60.35%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6577 65.77%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.5549 55.49%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8098 80.98%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7158 71.58%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8843 88.43%
Acute Oral Toxicity (c) I 0.5914 59.14%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7120 71.20%
Thyroid receptor binding - 0.5888 58.88%
Glucocorticoid receptor binding - 0.4777 47.77%
Aromatase binding + 0.6688 66.88%
PPAR gamma + 0.7181 71.81%
Honey bee toxicity - 0.6051 60.51%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9382 93.82%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.81% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.73% 83.82%
CHEMBL240 Q12809 HERG 96.47% 89.76%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.45% 87.16%
CHEMBL233 P35372 Mu opioid receptor 95.44% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.99% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.95% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.08% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.93% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.55% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.06% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.72% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.44% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.35% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.63% 95.17%
CHEMBL237 P41145 Kappa opioid receptor 89.28% 98.10%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.88% 96.25%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.25% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.51% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.44% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.39% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.33% 96.47%
CHEMBL301 P24941 Cyclin-dependent kinase 2 86.01% 91.23%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.57% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.36% 92.88%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.59% 92.78%
CHEMBL4302 P08183 P-glycoprotein 1 84.35% 92.98%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.11% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 84.10% 97.79%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 83.64% 88.81%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.18% 94.97%
CHEMBL1871 P10275 Androgen Receptor 83.03% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.93% 100.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.89% 91.83%
CHEMBL221 P23219 Cyclooxygenase-1 82.52% 90.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.42% 85.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.92% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.05% 92.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.00% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.96% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.92% 92.86%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.80% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.56% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.55% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.28% 91.03%
CHEMBL236 P41143 Delta opioid receptor 80.20% 99.35%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.03% 85.31%

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.
Eurybia conspicua

Cross-Links

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PubChem 73836457
LOTUS LTS0035570
wikiData Q105174290