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[(1R,3S,4S,5R,7S,8R,9R,12S,13S,17S)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] (2R)-2-methylbutanoate

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 a0cb28a0-517a-40c2-b0f4-aae5c7c930ea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,3S,4S,5R,7S,8R,9R,12S,13S,17S)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C3C4C(CCC5(C4(O3)CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@@H](CC[C@@]5([C@@]4(O3)CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H42O9/c1-8-16(2)28(36)40-27-22-24-23-18(31(6,25(22)35)19(29(27,3)4)13-20(33)37-7)9-11-30(5)26(17-10-12-38-15-17)39-21(34)14-32(23,30)41-24/h10,12,15-16,18-19,22-24,26-27H,8-9,11,13-14H2,1-7H3/t16-,18-,19+,22-,23+,24-,26+,27-,30+,31-,32-/m1/s1
InChI Key GATJRIJKJISTAG-HDRWJRNPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,4S,5R,7S,8R,9R,12S,13S,17S)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.7546 75.46%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 0.7242 72.42%
OATP1B1 inhibitior - 0.3963 39.63%
OATP1B3 inhibitior + 0.9508 95.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9357 93.57%
P-glycoprotein inhibitior + 0.8088 80.88%
P-glycoprotein substrate + 0.6679 66.79%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition + 0.5855 58.55%
CYP2C9 inhibition - 0.7254 72.54%
CYP2C19 inhibition - 0.7181 71.81%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.7984 79.84%
CYP inhibitory promiscuity - 0.8055 80.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5697 56.97%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8847 88.47%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9034 90.34%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8046 80.46%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5679 56.79%
Acute Oral Toxicity (c) III 0.4247 42.47%
Estrogen receptor binding + 0.8073 80.73%
Androgen receptor binding + 0.7608 76.08%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.7627 76.27%
Honey bee toxicity - 0.7111 71.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9925 99.25%

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 99.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.70% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.97% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.03% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.41% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.92% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 90.53% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.90% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.80% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.35% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.57% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.80% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.05% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.93% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.57% 97.14%
CHEMBL5028 O14672 ADAM10 82.13% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.06% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.89% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.24% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 80.37% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.11% 95.71%

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.
Xylocarpus moluccensis

Cross-Links

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PubChem 163082723
LOTUS LTS0264419
wikiData Q105005630