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2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-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 566176f3-cb6b-4ad3-9560-e1b989f624b6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC6C7(C5CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)O6)C)O)C)C
SMILES (Isomeric) CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC6C7(C5CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)O6)C)O)C)C
InChI InChI=1S/C48H80O19/c1-21(19-61-41-39(59)37(57)34(54)26(65-41)20-62-42-38(58)35(55)32(52)24(17-49)63-42)9-8-10-22(2)23-13-14-45(5)28-15-31-48(67-31)27(47(28,7)29(51)16-46(23,45)6)11-12-30(44(48,3)4)66-43-40(60)36(56)33(53)25(18-50)64-43/h9,22-43,49-60H,8,10-20H2,1-7H3
InChI Key XWICPXZADRKUAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[6-[18-hydroxy-1,6,6,12,16-pentamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-methylhept-2-enoxy]oxan-2-yl]methoxy]oxane-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 + 0.7025 70.25%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6556 65.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8578 85.78%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.5952 59.52%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8320 83.20%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.7162 71.62%
CYP2C19 inhibition - 0.8406 84.06%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8637 86.37%
CYP2C8 inhibition + 0.6996 69.96%
CYP inhibitory promiscuity - 0.9429 94.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.6400 64.00%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7825 78.25%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6876 68.76%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4644 46.44%
Acute Oral Toxicity (c) I 0.6300 63.00%
Estrogen receptor binding + 0.8134 81.34%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5130 51.30%
Glucocorticoid receptor binding + 0.7110 71.10%
Aromatase binding + 0.6696 66.96%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.6255 62.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9276 92.76%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.15% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.27% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.15% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.78% 95.50%
CHEMBL2581 P07339 Cathepsin D 92.16% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.87% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.57% 92.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.85% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.42% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.29% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.93% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.75% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.48% 100.00%
CHEMBL249 P25103 Neurokinin 1 receptor 85.99% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.95% 92.88%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.64% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.05% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.79% 97.47%
CHEMBL237 P41145 Kappa opioid receptor 84.42% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.05% 97.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.02% 87.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.98% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.81% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.72% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.48% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.22% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.84% 92.32%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.53% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.13% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.48% 97.79%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.23% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.15% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.79% 93.04%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.70% 96.38%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.39% 92.86%

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.
Hemsleya panacis-scandens

Cross-Links

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PubChem 85246700
LOTUS LTS0103446
wikiData Q105343418