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[6-Acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-methylbut-2-enoate

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 88fbad89-d13c-4e7f-a813-db6de1c26b0c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44O12/c1-10-12-20(33)39-19-14-29(8,43-18(7)32)23-22(26-31(19,38)30(9,37)28(36)42-26)17(6)24(41-27(35)16(5)11-2)25(23)40-21(34)13-15(3)4/h11,15,19,23-26,37-38H,10,12-14H2,1-9H3
InChI Key UKLAWFSAVWIZMY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O12
Molecular Weight 608.70 g/mol
Exact Mass 608.28327683 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9604 96.04%
Caco-2 - 0.7905 79.05%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7480 74.80%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.7998 79.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.8172 81.72%
P-glycoprotein substrate + 0.8945 89.45%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9059 90.59%
CYP3A4 inhibition + 0.6623 66.23%
CYP2C9 inhibition + 0.7707 77.07%
CYP2C19 inhibition + 0.6981 69.81%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition + 0.7367 73.67%
CYP2C8 inhibition + 0.5188 51.88%
CYP inhibitory promiscuity - 0.8240 82.40%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.5853 58.53%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6576 65.76%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8035 80.35%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4801 48.01%
Acute Oral Toxicity (c) III 0.3785 37.85%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.7098 70.98%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.7614 76.14%
Aromatase binding + 0.7364 73.64%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9739 97.39%

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 97.59% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.37% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.10% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.64% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.08% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.53% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.93% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.39% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.14% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 85.46% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.41% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.30% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.79% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.62% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.45% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.25% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.96% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 83.02% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.46% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.11% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.71% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.67% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%

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.
Thapsia garganica

Cross-Links

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PubChem 162955226
LOTUS LTS0210408
wikiData Q105274645