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[2,5-Diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate

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 33150de3-7d4d-4af2-9b65-23e311243318
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 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)OC(=O)C
SMILES (Isomeric) 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)OC(=O)C
InChI InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3
InChI Key JNBSJMPPKYBATA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46O11
Molecular Weight 654.70 g/mol
Exact Mass 654.30401228 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,5-Diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.7756 77.56%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7415 74.15%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.6923 69.23%
OATP1B3 inhibitior - 0.3099 30.99%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9033 90.33%
P-glycoprotein substrate + 0.6614 66.14%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition + 0.6042 60.42%
CYP2C9 inhibition - 0.8265 82.65%
CYP2C19 inhibition - 0.7966 79.66%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.8703 87.03%
CYP2C8 inhibition + 0.8012 80.12%
CYP inhibitory promiscuity + 0.5777 57.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4541 45.41%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8876 88.76%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8010 80.10%
Micronuclear + 0.5059 50.59%
Hepatotoxicity + 0.5645 56.45%
skin sensitisation - 0.7780 77.80%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6617 66.17%
Acute Oral Toxicity (c) III 0.5643 56.43%
Estrogen receptor binding + 0.8233 82.33%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.6166 61.66%
Glucocorticoid receptor binding + 0.8159 81.59%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7903 79.03%
Honey bee toxicity - 0.6500 65.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9903 99.03%

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 98.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.15% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.42% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.87% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.80% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.35% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.33% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.19% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.18% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.59% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.25% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.58% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.09% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.95% 99.17%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 82.55% 90.48%
CHEMBL5028 O14672 ADAM10 81.73% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.92% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.10% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%

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 85184184
LOTUS LTS0211363
wikiData Q105131805