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Solanine, hydrochloride

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 c6a1e4e3-a18e-44cc-a5f6-02b10305557a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrochloride
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
SMILES (Isomeric) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
InChI InChI=1S/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42;/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3;1H
InChI Key QUYXLQVIGMPDII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74ClNO15
Molecular Weight 904.50 g/mol
Exact Mass 903.4746983 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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NSC35611
CHEMBL4297009
WRIJIVBFTGMQSG-UHFFFAOYSA-N
NSC-35611
2-[5-hydroxy-6-(hydroxymethyl)-2-(tetramethyl[?]yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
Solanid-5-en-3-yl 6-deoxyhexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranoside hydrochloride

2D Structure

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2D Structure of Solanine, hydrochloride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8062 80.62%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5063 50.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5857 58.57%
P-glycoprotein inhibitior + 0.7187 71.87%
P-glycoprotein substrate + 0.6001 60.01%
CYP3A4 substrate + 0.7442 74.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7546 75.46%
CYP3A4 inhibition - 0.9526 95.26%
CYP2C9 inhibition - 0.9023 90.23%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.8875 88.75%
CYP1A2 inhibition - 0.8815 88.15%
CYP2C8 inhibition + 0.6712 67.12%
CYP inhibitory promiscuity - 0.8797 87.97%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Danger 0.5196 51.96%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7175 71.75%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7565 75.65%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6963 69.63%
Acute Oral Toxicity (c) III 0.7621 76.21%
Estrogen receptor binding + 0.8905 89.05%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding - 0.5931 59.31%
Glucocorticoid receptor binding - 0.8662 86.62%
Aromatase binding + 0.6505 65.05%
PPAR gamma + 0.7129 71.29%
Honey bee toxicity - 0.6330 63.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8699 86.99%

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 99.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.71% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.65% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.95% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.54% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.72% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.08% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.91% 98.46%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.73% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.74% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.60% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 82.27% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.28% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.67% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.19% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 54605356
NPASS NPC173016