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Nimbanal

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 2e6662a3-2712-4925-81e8-e0633d741cd5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
SMILES (Canonical) CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C=O)C)CC(=O)OC)C
SMILES (Isomeric) CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C=O)C)CC(=O)OC)C
InChI InChI=1S/C29H34O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13-14,18-20,24-26H,11-12H2,1-6H3/t18-,19-,20-,24-,25+,26-,27+,28+,29-/m1/s1
InChI Key KTZMJZLZKQMODA-AGKCECBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O8
Molecular Weight 510.60 g/mol
Exact Mass 510.22536804 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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120462-51-3
methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
SCHEMBL22091576
DTXSID20557187
J-004349
Methyl [(2R,3aR,4aS,5R,5aS,9aR,10S,10aR)-5-(acetyloxy)-6-formyl-2-(furan-3-yl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetate

2D Structure

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2D Structure of Nimbanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.6104 61.04%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7499 74.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3433 34.33%
OATP1B3 inhibitior - 0.2438 24.38%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9846 98.46%
P-glycoprotein inhibitior + 0.8896 88.96%
P-glycoprotein substrate + 0.6323 63.23%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8781 87.81%
CYP3A4 inhibition + 0.7765 77.65%
CYP2C9 inhibition - 0.7680 76.80%
CYP2C19 inhibition - 0.7579 75.79%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.8433 84.33%
CYP2C8 inhibition + 0.7139 71.39%
CYP inhibitory promiscuity + 0.6988 69.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.5004 50.04%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8924 89.24%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8073 80.73%
Micronuclear - 0.5141 51.41%
Hepatotoxicity + 0.6418 64.18%
skin sensitisation - 0.7667 76.67%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5282 52.82%
Acute Oral Toxicity (c) III 0.7700 77.00%
Estrogen receptor binding + 0.8157 81.57%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.8456 84.56%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7872 78.72%
Honey bee toxicity - 0.6897 68.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.55% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.35% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.15% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.73% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.28% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.59% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 87.84% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.84% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.50% 96.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.28% 83.10%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.95% 90.24%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.18% 87.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.16% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 80.10% 83.82%

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.
Azadirachta indica

Cross-Links

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PubChem 14194023
LOTUS LTS0109905
wikiData Q82439011