PlantaeDB Logo
Login Sign-up

[6-Acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-7-(3-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

Top
Internal ID ef5ad37b-1aec-42c4-90e3-9420370010c0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-7-(3-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/C32H44O12/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/h12-13,16,20,23-26,38-39H,11,14H2,1-10H3
InChI Key QBBAXBRRZGCMLE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H44O12
Molecular Weight 620.70 g/mol
Exact Mass 620.28327683 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9678 96.78%
Caco-2 - 0.7928 79.28%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6607 66.07%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.8548 85.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9497 94.97%
P-glycoprotein inhibitior + 0.8456 84.56%
P-glycoprotein substrate + 0.8256 82.56%
CYP3A4 substrate + 0.6914 69.14%
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 + 0.5552 55.52%
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 - 0.8988 89.88%
Skin irritation - 0.6426 64.26%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6261 62.61%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5860 58.60%
skin sensitisation - 0.7523 75.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5733 57.33%
Acute Oral Toxicity (c) III 0.4538 45.38%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.7025 70.25%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.6240 62.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9666 96.66%

Targets

Top

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 98.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.94% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.97% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 87.53% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.46% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.98% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.88% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.79% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.89% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.29% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.50% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.44% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.21% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.11% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.09% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.08% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.61% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.41% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.01% 80.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.62% 100.00%

Plants that contains it

Top
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

Top
PubChem 162971562
LOTUS LTS0106711
wikiData Q105217712