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2-[6-Hydroxy-2-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 11f693fe-aa99-441d-a213-bb6a777e0732
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-hydroxy-2-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(OC(C7OC8C(C(C(C(O8)C)O)O)O)O)CO)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(OC(C7OC8C(C(C(C(O8)C)O)O)O)O)CO)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1)O
InChI InChI=1S/C45H73NO16/c1-18-13-29(48)45(46-16-18)19(2)30-27(62-45)15-26-24-8-7-22-14-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-38-37(60-41-35(53)33(51)31(49)20(3)56-41)28(17-47)59-40(55)39(38)61-42-36(54)34(52)32(50)21(4)57-42/h7,18-21,23-42,46-55H,8-17H2,1-6H3
InChI Key HXGPJVFMLZBAHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO16
Molecular Weight 884.10 g/mol
Exact Mass 883.49293524 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-Hydroxy-2-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 + 0.7187 71.87%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6001 60.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8363 83.63%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate + 0.6661 66.61%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 0.8043 80.43%
CYP2D6 substrate - 0.8350 83.50%
CYP3A4 inhibition - 0.9514 95.14%
CYP2C9 inhibition - 0.9169 91.69%
CYP2C19 inhibition - 0.9053 90.53%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.7447 74.47%
CYP inhibitory promiscuity - 0.8463 84.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4793 47.93%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.6911 69.11%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.8870 88.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7929 79.29%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8978 89.78%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8441 84.41%
Acute Oral Toxicity (c) III 0.6734 67.34%
Estrogen receptor binding + 0.8212 82.12%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding - 0.5365 53.65%
Glucocorticoid receptor binding - 0.4840 48.40%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.7252 72.52%
Honey bee toxicity - 0.6087 60.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7174 71.74%

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 99.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.89% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.74% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.66% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.32% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.26% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.83% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.79% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.74% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.41% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 83.12% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.57% 96.61%
CHEMBL1871 P10275 Androgen Receptor 82.17% 96.43%
CHEMBL2581 P07339 Cathepsin D 82.11% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 81.96% 98.10%
CHEMBL233 P35372 Mu opioid receptor 81.21% 97.93%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.15% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.19% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.16% 97.33%

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 donianum

Cross-Links

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PubChem 162935694
LOTUS LTS0093166
wikiData Q105034994