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2-[3-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 cc399a3c-1cae-4ecd-8db2-3e0e2490f2b2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COCC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COCC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C52H88O23/c1-21(19-67-20-33-38(59)41(62)36(57)30(16-53)70-33)8-13-52(66)22(2)34-29(75-52)15-28-26-7-6-24-14-25(9-11-50(24,4)27(26)10-12-51(28,34)5)69-49-46(74-48-44(65)42(63)37(58)31(17-54)71-48)45(39(60)32(18-55)72-49)73-47-43(64)40(61)35(56)23(3)68-47/h21-49,53-66H,6-20H2,1-5H3
InChI Key XNHZGDLYNKRZJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O23
Molecular Weight 1081.20 g/mol
Exact Mass 1080.57163905 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -2.88
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 - 0.4624 46.24%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5447 54.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6084 60.84%
CYP3A4 substrate + 0.7482 74.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8346 83.46%
CYP3A4 inhibition - 0.9160 91.60%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.9016 90.16%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9234 92.34%
CYP2C8 inhibition + 0.6530 65.30%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.6780 67.80%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.7778 77.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8171 81.71%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8718 87.18%
skin sensitisation - 0.9298 92.98%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9162 91.62%
Acute Oral Toxicity (c) I 0.7719 77.19%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.6423 64.23%
Thyroid receptor binding - 0.5166 51.66%
Glucocorticoid receptor binding + 0.6332 63.32%
Aromatase binding + 0.6734 67.34%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.5826 58.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6809 68.09%

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 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.58% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.51% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.88% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 94.58% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.46% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.29% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.22% 94.45%
CHEMBL233 P35372 Mu opioid receptor 92.11% 97.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.69% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.34% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.28% 95.36%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.04% 97.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.74% 95.58%
CHEMBL206 P03372 Estrogen receptor alpha 88.67% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.01% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.20% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.19% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.98% 97.79%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.81% 97.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.57% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.17% 93.04%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.05% 92.50%
CHEMBL242 Q92731 Estrogen receptor beta 85.03% 98.35%
CHEMBL220 P22303 Acetylcholinesterase 84.90% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.69% 98.46%
CHEMBL4302 P08183 P-glycoprotein 1 84.55% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.84% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.70% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 83.38% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.37% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.29% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.88% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.34% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.29% 100.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.22% 96.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.83% 91.03%

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.
Solanum melongena

Cross-Links

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PubChem 162996105
LOTUS LTS0056964
wikiData Q105331672