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[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] benzoate

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 ddfc946e-6f28-4bd0-935a-fe263cf4cf0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [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] benzoate
SMILES (Canonical) CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C(C5C4OC(=O)C)(C)C=O)O)OC(=O)C6=CC=CC=C6)C)CC(=O)OC)C
SMILES (Isomeric) CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C(C5C4OC(=O)C)(C)C=O)O)OC(=O)C6=CC=CC=C6)C)CC(=O)OC)C
InChI InChI=1S/C36H42O10/c1-19-23(22-12-13-43-17-22)14-24-29(19)36(5)25(15-28(40)42-6)35(4)27(46-33(41)21-10-8-7-9-11-21)16-26(39)34(3,18-37)31(35)30(32(36)45-24)44-20(2)38/h7-13,17-18,23-27,30-32,39H,14-16H2,1-6H3
InChI Key PONWNFBYSMNLAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O10
Molecular Weight 634.70 g/mol
Exact Mass 634.27779753 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [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] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.7889 78.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6956 69.56%
OATP1B3 inhibitior - 0.3412 34.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8656 86.56%
P-glycoprotein substrate + 0.6771 67.71%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8536 85.36%
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 + 0.8612 86.12%
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 - 0.9902 99.02%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.6614 66.14%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7302 73.02%
Micronuclear + 0.5459 54.59%
Hepatotoxicity + 0.6498 64.98%
skin sensitisation - 0.7993 79.93%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4929 49.29%
Acute Oral Toxicity (c) I 0.3686 36.86%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7197 71.97%
Thyroid receptor binding + 0.5838 58.38%
Glucocorticoid receptor binding + 0.8093 80.93%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.6683 66.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9897 98.97%

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 98.35% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 97.25% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.12% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.37% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.81% 87.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.66% 89.44%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.37% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.15% 90.24%
CHEMBL5028 O14672 ADAM10 90.82% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.84% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.83% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 87.23% 83.82%
CHEMBL4208 P20618 Proteasome component C5 86.33% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.92% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 84.98% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.31% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.66% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.33% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%

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 72754547
LOTUS LTS0015169
wikiData Q105212540