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[(1S)-1-[(1S,2R,5R,6R,10R,11S,13S,16S)-11-benzoyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-methoxy-2-oxoethyl] 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 83d3b9f2-fcb5-4075-95c5-7a446c21c667
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S)-1-[(1S,2R,5R,6R,10R,11S,13S,16S)-11-benzoyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-methoxy-2-oxoethyl] benzoate
SMILES (Canonical) CC1(C(C2(C3CCC4(C(C3(CC(C1=O)C2=O)OC(=O)C5=CC=CC=C5)CC(=O)OC4C6=COC=C6)C)C)C(C(=O)OC)OC(=O)C7=CC=CC=C7)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]4([C@H](C(C(=O)[C@@H](C4=O)C[C@@]3([C@@H]1CC(=O)O[C@H]2C5=COC=C5)OC(=O)C6=CC=CC=C6)(C)C)[C@@H](C(=O)OC)OC(=O)C7=CC=CC=C7)C
InChI InChI=1S/C41H42O11/c1-38(2)31(30(37(47)48-5)51-35(45)23-12-8-6-9-13-23)40(4)27-16-18-39(3)28(20-29(42)50-34(39)25-17-19-49-22-25)41(27,21-26(32(38)43)33(40)44)52-36(46)24-14-10-7-11-15-24/h6-15,17,19,22,26-28,30-31,34H,16,18,20-21H2,1-5H3/t26-,27+,28+,30-,31-,34-,39+,40+,41+/m0/s1
InChI Key ODVSJFWWHXUHJP-HYALVKKASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H42O11
Molecular Weight 710.80 g/mol
Exact Mass 710.27271215 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S)-1-[(1S,2R,5R,6R,10R,11S,13S,16S)-11-benzoyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-methoxy-2-oxoethyl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.8124 81.24%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7979 79.79%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior - 0.3238 32.38%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.9016 90.16%
P-glycoprotein substrate + 0.6071 60.71%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate + 0.8021 80.21%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition + 0.6341 63.41%
CYP2C9 inhibition - 0.8609 86.09%
CYP2C19 inhibition - 0.8159 81.59%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition + 0.8112 81.12%
CYP inhibitory promiscuity - 0.9085 90.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.8926 89.26%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8770 87.70%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9004 90.04%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3451 34.51%
Estrogen receptor binding + 0.8257 82.57%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.6663 66.63%
Glucocorticoid receptor binding + 0.8558 85.58%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.7586 75.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9921 99.21%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.37% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.21% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.98% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.95% 83.00%
CHEMBL5028 O14672 ADAM10 87.27% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.50% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.52% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.05% 82.69%
CHEMBL2581 P07339 Cathepsin D 84.70% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.83% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.41% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.59% 92.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.51% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.09% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.38% 95.50%

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.
Khaya senegalensis

Cross-Links

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PubChem 163040319
LOTUS LTS0177839
wikiData Q105190071