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2-[2-[2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-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 6c96490d-dfd9-4266-9ee7-052efc1bd1b8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[2-[2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(COC3OC4CCC56CC57CCC8(C(C(CC8(C7CC(C6C4(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C(C)CCC(C(C)(C)O)O)C)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(COC3OC4CCC56CC57CCC8(C(C(CC8(C7CC(C6C4(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C(C)CCC(C(C)(C)O)O)C)O)O)O)O)O)O)O
InChI InChI=1S/C52H88O22/c1-21(9-10-29(57)48(5,6)66)31-23(54)16-50(8)28-15-26(70-44-39(65)37(63)35(61)27(17-53)71-44)42-47(3,4)30(11-12-52(42)20-51(28,52)14-13-49(31,50)7)72-45-40(33(59)24(55)18-67-45)74-46-41(34(60)25(56)19-68-46)73-43-38(64)36(62)32(58)22(2)69-43/h21-46,53-66H,9-20H2,1-8H3
InChI Key PHQNRQVODBXIOF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O22
Molecular Weight 1065.20 g/mol
Exact Mass 1064.57672443 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.12
H-Bond Acceptor 22
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-[2-[2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-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 - 0.4805 48.05%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5833 58.33%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.6279 62.79%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.7996 79.96%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.6914 69.14%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.6348 63.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7583 75.83%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6997 69.97%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9518 95.18%
Acute Oral Toxicity (c) I 0.6066 60.66%
Estrogen receptor binding + 0.7887 78.87%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding - 0.5273 52.73%
Glucocorticoid receptor binding + 0.6893 68.93%
Aromatase binding + 0.6377 63.77%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.5866 58.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8024 80.24%

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 99.61% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.70% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.84% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.44% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.90% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 93.18% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.82% 96.61%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.96% 95.69%
CHEMBL2581 P07339 Cathepsin D 91.53% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.61% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.02% 91.24%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 88.98% 99.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 88.16% 99.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.93% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.69% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.33% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.19% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 86.95% 97.79%
CHEMBL237 P41145 Kappa opioid receptor 86.42% 98.10%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 86.20% 92.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.10% 92.86%
CHEMBL3589 P55263 Adenosine kinase 85.83% 98.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.54% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.50% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.50% 92.94%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.04% 97.86%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.85% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.43% 92.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.41% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.31% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.23% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.96% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.95% 98.05%
CHEMBL1977 P11473 Vitamin D receptor 82.77% 99.43%
CHEMBL233 P35372 Mu opioid receptor 82.68% 97.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.58% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.18% 95.71%
CHEMBL325 Q13547 Histone deacetylase 1 81.70% 95.92%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.95% 95.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.83% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.57% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.24% 91.03%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.16% 95.42%
CHEMBL4581 P52732 Kinesin-like protein 1 80.02% 93.18%

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.
Astragalus aureus
Astragalus icmadophilus

Cross-Links

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PubChem 162842262
LOTUS LTS0164017
wikiData Q105209170