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[3,18-Diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-(1-hydroxy-2-methoxy-2-oxoethyl)-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate

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 5243f07d-9ddd-448d-831f-3844d0c38ed3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [3,18-diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-(1-hydroxy-2-methoxy-2-oxoethyl)-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)O)(C45C16C78CC7(C(C4OC(O5)(O6)C)O)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
SMILES (Isomeric) CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)O)(C45C16C78CC7(C(C4OC(O5)(O6)C)O)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
InChI InChI=1S/C37H44O18/c1-14(2)24(42)52-28-35(46)27(50-16(4)39)29(5)12-34(35,45)30(6,19(29)18(40)25(43)47-8)36-22-20(41)32-13-33(32,37(28,36)55-31(7,53-22)54-36)23(49-15(3)38)26(44)51-21(32)17-9-10-48-11-17/h9-11,14,18-23,27-28,40-41,45-46H,12-13H2,1-8H3
InChI Key FODDHKDBUYDPQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O18
Molecular Weight 776.70 g/mol
Exact Mass 776.25276455 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,18-Diacetyloxy-6-(furan-3-yl)-8,15,19-trihydroxy-22-(1-hydroxy-2-methoxy-2-oxoethyl)-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9484 94.84%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6211 62.11%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.7036 70.36%
OATP1B3 inhibitior - 0.2695 26.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9158 91.58%
P-glycoprotein inhibitior + 0.7688 76.88%
P-glycoprotein substrate + 0.7361 73.61%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8377 83.77%
CYP3A4 inhibition + 0.7346 73.46%
CYP2C9 inhibition - 0.8044 80.44%
CYP2C19 inhibition - 0.7908 79.08%
CYP2D6 inhibition - 0.9048 90.48%
CYP1A2 inhibition - 0.8497 84.97%
CYP2C8 inhibition + 0.6666 66.66%
CYP inhibitory promiscuity - 0.9180 91.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4766 47.66%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8920 89.20%
Skin irritation - 0.7476 74.76%
Skin corrosion - 0.9095 90.95%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6456 64.56%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7376 73.76%
Acute Oral Toxicity (c) III 0.4090 40.90%
Estrogen receptor binding + 0.7578 75.78%
Androgen receptor binding + 0.7764 77.64%
Thyroid receptor binding + 0.6027 60.27%
Glucocorticoid receptor binding + 0.6868 68.68%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.7412 74.12%
Honey bee toxicity - 0.6455 64.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9577 95.77%

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 99.85% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.63% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.97% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 87.55% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.16% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.20% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.95% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.48% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.68% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.59% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.49% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.71% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.62% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.58% 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.
Chukrasia tabularis

Cross-Links

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PubChem 74405683
LOTUS LTS0191406
wikiData Q104998710