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Solanocardinol

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 eadbe587-1f85-4894-9efb-14d624fdd300
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanocapsine-type alkaloids
IUPAC Name 10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol
SMILES (Canonical) CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)O
SMILES (Isomeric) CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)O
InChI InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3
InChI Key ZHFCFFSSVSIEIR-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO3
Molecular Weight 431.70 g/mol
Exact Mass 431.33994430 g/mol
Topological Polar Surface Area (TPSA) 61.70 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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Solanocardinol
DTXSID601099375
(2S,4aS,4bS,6aS,6bR,7S,7aR,10S,11aR,12aS,13aS,13bR,15aS)-Docosahydro-4a,6a,7,10-tetramethylnaphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridine-2,11a(1H)-diol
138665-46-0

2D Structure

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2D Structure of Solanocardinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9009 90.09%
Caco-2 - 0.5888 58.88%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5942 59.42%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4641 46.41%
P-glycoprotein inhibitior - 0.6908 69.08%
P-glycoprotein substrate + 0.5248 52.48%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.6780 67.80%
CYP3A4 inhibition - 0.9852 98.52%
CYP2C9 inhibition - 0.9419 94.19%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition - 0.5592 55.92%
CYP inhibitory promiscuity - 0.9818 98.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6463 64.63%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9543 95.43%
Skin irritation - 0.7256 72.56%
Skin corrosion - 0.8990 89.90%
Ames mutagenesis - 0.6908 69.08%
Human Ether-a-go-go-Related Gene inhibition - 0.4833 48.33%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6489 64.89%
skin sensitisation - 0.8025 80.25%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5901 59.01%
Acute Oral Toxicity (c) III 0.5861 58.61%
Estrogen receptor binding + 0.6775 67.75%
Androgen receptor binding + 0.5571 55.71%
Thyroid receptor binding + 0.6886 68.86%
Glucocorticoid receptor binding + 0.7351 73.51%
Aromatase binding + 0.6960 69.60%
PPAR gamma + 0.5295 52.95%
Honey bee toxicity - 0.6372 63.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.6424 64.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL204 P00734 Thrombin 95.14% 96.01%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.43% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.30% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.04% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.28% 96.61%
CHEMBL1871 P10275 Androgen Receptor 90.08% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.63% 92.86%
CHEMBL3045 P05771 Protein kinase C beta 87.64% 97.63%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.88% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.79% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.54% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 86.09% 98.10%
CHEMBL242 Q92731 Estrogen receptor beta 86.06% 98.35%
CHEMBL299 P17252 Protein kinase C alpha 85.79% 98.03%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.42% 97.56%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.27% 98.99%
CHEMBL238 Q01959 Dopamine transporter 85.15% 95.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.01% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.30% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.97% 97.31%
CHEMBL2996 Q05655 Protein kinase C delta 83.85% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.72% 82.69%
CHEMBL259 P32245 Melanocortin receptor 4 83.11% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 82.24% 98.33%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.99% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 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 lycopersicum
Solanum neocardenasii
Solanum thomasiifolium

Cross-Links

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PubChem 73802037
LOTUS LTS0164227
wikiData Q105375689