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Nimbolidin F

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 672070fe-70a4-473d-bb5e-4e665ef5f847
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,4R,5R,7S,8R,9R,10R,11S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC(C2(COC3C2C1(C(C(C3OC(=O)C(=CC)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C
SMILES (Isomeric) CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]1([C@H]([C@]([C@@H]3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C
InChI InChI=1S/C41H56O12/c1-12-21(3)37(45)52-31-18-30(51-25(7)43)39(8)20-49-34-35(39)40(31,9)29(17-32(44)47-11)41(10,36(34)53-38(46)22(4)13-2)33-23(5)27(26-14-15-48-19-26)16-28(33)50-24(6)42/h13-15,19,21,27-31,34-36H,12,16-18,20H2,1-11H3/b22-13+/t21?,27-,28+,29-,30-,31+,34-,35?,36-,39-,40+,41-/m1/s1
InChI Key JYFDQRSOVITLMP-ITLJJVQQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O12
Molecular Weight 740.90 g/mol
Exact Mass 740.37717722 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nimbolidin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.8147 81.47%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7427 74.27%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.7114 71.14%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8657 86.57%
P-glycoprotein substrate + 0.7588 75.88%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8924 89.24%
CYP3A4 inhibition + 0.6293 62.93%
CYP2C9 inhibition - 0.7615 76.15%
CYP2C19 inhibition - 0.7608 76.08%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.8501 85.01%
CYP2C8 inhibition + 0.8475 84.75%
CYP inhibitory promiscuity + 0.6094 60.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4842 48.42%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7181 71.81%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5941 59.41%
Acute Oral Toxicity (c) I 0.3895 38.95%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.7860 78.60%
Honey bee toxicity - 0.6322 63.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.59% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.68% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.63% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.61% 95.50%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.12% 92.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.71% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.73% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.68% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.27% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.76% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.77% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.61% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.96% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.52% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.59% 81.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.41% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.31% 100.00%
CHEMBL5028 O14672 ADAM10 80.29% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.28% 96.47%

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 101938465
NPASS NPC267079
LOTUS LTS0113011
wikiData Q105136962