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[6-Acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 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 46a1b5c1-bb73-474f-b9d0-6314c3282999
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O12/c1-11-16(5)27(35)40-20-14-30(9,44-19(8)33)23-22(26-32(20,39)31(10,38)29(37)43-26)18(7)24(42-28(36)17(6)12-2)25(23)41-21(34)13-15(3)4/h12,15-16,20,23-26,38-39H,11,13-14H2,1-10H3
InChI Key XHFQVCZACDPUSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O12
Molecular Weight 622.70 g/mol
Exact Mass 622.29892690 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.86
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-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 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 + 0.9678 96.78%
Caco-2 - 0.8066 80.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6607 66.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.8548 85.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9599 95.99%
P-glycoprotein inhibitior + 0.8268 82.68%
P-glycoprotein substrate + 0.8287 82.87%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9059 90.59%
CYP3A4 inhibition + 0.6439 64.39%
CYP2C9 inhibition + 0.5916 59.16%
CYP2C19 inhibition + 0.5220 52.20%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.5056 50.56%
CYP2C8 inhibition + 0.5507 55.07%
CYP inhibitory promiscuity - 0.7558 75.58%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9643 96.43%
Carcinogenicity (trinary) Non-required 0.4511 45.11%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6426 64.26%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7175 71.75%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6110 61.10%
skin sensitisation - 0.7523 75.23%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5286 52.86%
Acute Oral Toxicity (c) III 0.4538 45.38%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.5501 55.01%
Glucocorticoid receptor binding + 0.7478 74.78%
Aromatase binding + 0.7094 70.94%
PPAR gamma + 0.7045 70.45%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9666 96.66%

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 97.95% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.46% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.59% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 89.17% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.94% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.66% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.62% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.36% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.09% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.98% 89.50%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.67% 80.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.61% 97.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.29% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.79% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.18% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.16% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.70% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 82.13% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.54% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.38% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.03% 96.00%

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 villosa

Cross-Links

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PubChem 157733
LOTUS LTS0051427
wikiData Q105328084