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Salannal

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 549ce123-7639-4ead-af5a-4a5f4a240fea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)O
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]([C@]3([C@@H]([C@@H]2OC(=O)C)O[C@H]4C3=C([C@@H](C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)O
InChI InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1
InChI Key JOVDKZRXWAATEG-REXVOHEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H44O10
Molecular Weight 612.70 g/mol
Exact Mass 612.29344760 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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86160-86-3
CHEMBL4795379
[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

2D Structure

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2D Structure of Salannal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.7596 75.96%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.6936 69.36%
OATP1B3 inhibitior - 0.3622 36.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8574 85.74%
P-glycoprotein substrate + 0.6797 67.97%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition + 0.5708 57.08%
CYP2C9 inhibition - 0.8258 82.58%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8949 89.49%
CYP2C8 inhibition + 0.7818 78.18%
CYP inhibitory promiscuity - 0.7552 75.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.5356 53.56%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6265 62.65%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5818 58.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7418 74.18%
Micronuclear + 0.5059 50.59%
Hepatotoxicity + 0.6270 62.70%
skin sensitisation - 0.7987 79.87%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5800 58.00%
Acute Oral Toxicity (c) I 0.3686 36.86%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.8211 82.11%
Aromatase binding + 0.6629 66.29%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.6292 62.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9790 97.90%

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 98.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.83% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.83% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.91% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.71% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.93% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.27% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.56% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 88.76% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 87.18% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.02% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.57% 81.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.45% 91.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 84.77% 90.48%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.54% 93.00%
CHEMBL5028 O14672 ADAM10 84.49% 97.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.60% 87.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.09% 89.44%

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.
Melia azedarach

Cross-Links

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PubChem 15226770
LOTUS LTS0240166
wikiData Q105132547