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Methyl 9,12,18-triacetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15-tetramethyl-8-(2-methylbutanoyloxy)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate

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 3e27c98a-4180-4de1-a1e7-788d7ea7f3e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl 9,12,18-triacetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15-tetramethyl-8-(2-methylbutanoyloxy)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C3(C(CC(C2(C45C1(C(CC4O5)C6=COC=C6)C)C)OC(=O)C)C(C(CC3OC(=O)C)O)(C)C(=O)OC)C)OC(=O)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(C2C3(C(CC(C2(C45C1(C(CC4O5)C6=COC=C6)C)C)OC(=O)C)C(C(CC3OC(=O)C)O)(C)C(=O)OC)C)OC(=O)C
InChI InChI=1S/C38H52O13/c1-11-18(2)32(43)50-31-29(49-21(5)41)30-35(7)24(34(6,33(44)45-10)25(42)16-26(35)47-19(3)39)15-27(48-20(4)40)37(30,9)38-28(51-38)14-23(36(31,38)8)22-12-13-46-17-22/h12-13,17-18,23-31,42H,11,14-16H2,1-10H3
InChI Key UAYNGGCQOLGBJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H52O13
Molecular Weight 716.80 g/mol
Exact Mass 716.34079171 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 9,12,18-triacetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15-tetramethyl-8-(2-methylbutanoyloxy)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9735 97.35%
Caco-2 - 0.8142 81.42%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5996 59.96%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.6974 69.74%
OATP1B3 inhibitior - 0.4297 42.97%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.8215 82.15%
P-glycoprotein substrate + 0.6293 62.93%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8089 80.89%
CYP3A4 inhibition + 0.8484 84.84%
CYP2C9 inhibition - 0.7915 79.15%
CYP2C19 inhibition - 0.8297 82.97%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.8821 88.21%
CYP2C8 inhibition + 0.6713 67.13%
CYP inhibitory promiscuity - 0.8463 84.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5110 51.10%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6995 69.95%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4183 41.83%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8560 85.60%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7556 75.56%
Acute Oral Toxicity (c) I 0.4632 46.32%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.6868 68.68%
PPAR gamma + 0.7436 74.36%
Honey bee toxicity - 0.7579 75.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9538 95.38%

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 99.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.36% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.97% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.66% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.17% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.25% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 88.23% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.19% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.95% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 84.97% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.57% 97.25%
CHEMBL5028 O14672 ADAM10 83.56% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.72% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.02% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.63% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.75% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.21% 89.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.12% 91.24%

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.
Turraea floribunda

Cross-Links

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PubChem 163039949
LOTUS LTS0206146
wikiData Q105269134