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2-[5-Hydroxy-2-[10-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-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 cff9a94e-7a54-4c9f-8cc3-f2081e2c6c25
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-2-[10-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H73NO17/c1-18-30-27(63-45(18)11-8-21(16-47)15-46-45)13-26-24-7-6-22-12-23(9-10-43(22,4)25(24)14-29(49)44(26,30)5)59-42-39(62-41-37(56)35(54)32(51)20(3)58-41)38(33(52)28(17-48)60-42)61-40-36(55)34(53)31(50)19(2)57-40/h6,18-21,23-42,46-56H,7-17H2,1-5H3
InChI Key MFRSVSBUKADIDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO17
Molecular Weight 900.10 g/mol
Exact Mass 899.48784986 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.24
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-2-[10-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-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 + 0.7924 79.24%
Caco-2 - 0.8853 88.53%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6006 60.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8053 80.53%
P-glycoprotein inhibitior + 0.7297 72.97%
P-glycoprotein substrate + 0.6382 63.82%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9664 96.64%
CYP2C9 inhibition - 0.9291 92.91%
CYP2C19 inhibition - 0.9282 92.82%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition + 0.7619 76.19%
CYP inhibitory promiscuity - 0.8710 87.10%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4442 44.42%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.6957 69.57%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.8418 84.18%
Human Ether-a-go-go-Related Gene inhibition + 0.8047 80.47%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8506 85.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8056 80.56%
Acute Oral Toxicity (c) III 0.6696 66.96%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.6708 67.08%
Thyroid receptor binding - 0.5643 56.43%
Glucocorticoid receptor binding + 0.5566 55.66%
Aromatase binding + 0.6934 69.34%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7186 71.86%

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 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.83% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.18% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.42% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.40% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.63% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.21% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.40% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.15% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.97% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.50% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.20% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.84% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.39% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 83.70% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 82.89% 98.10%
CHEMBL4072 P07858 Cathepsin B 82.72% 93.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.80% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.56% 95.89%

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 nigrum

Cross-Links

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PubChem 162985893
LOTUS LTS0061588
wikiData Q105162972