PlantaeDB Logo
Login Sign-up

5-Acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid

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 6ebb0770-6a21-4d8e-aaf7-47188e5c5771
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 5-acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42O10/c1-10-15(2)27(37)40-25-24(39-17(4)32)23(16(3)31-21(41-31)13-18(26(35)36)30(25,31)8)29(7)12-11-20(33)28(5,6)19(29)14-22(34)38-9/h11-12,15,18-19,21,23-25H,3,10,13-14H2,1-2,4-9H3,(H,35,36)
InChI Key KVIVZEJTNVYLGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H42O10
Molecular Weight 574.70 g/mol
Exact Mass 574.27779753 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-Acetyloxy-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-4-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 - 0.7695 76.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6085 60.85%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.7756 77.56%
OATP1B3 inhibitior + 0.8144 81.44%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9131 91.31%
P-glycoprotein inhibitior + 0.8277 82.77%
P-glycoprotein substrate + 0.6851 68.51%
CYP3A4 substrate + 0.6939 69.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8938 89.38%
CYP3A4 inhibition + 0.6528 65.28%
CYP2C9 inhibition - 0.6754 67.54%
CYP2C19 inhibition - 0.6892 68.92%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition + 0.6152 61.52%
CYP inhibitory promiscuity - 0.7411 74.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6178 61.78%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.6768 67.68%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6329 63.29%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.7396 73.96%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6580 65.80%
Acute Oral Toxicity (c) III 0.4673 46.73%
Estrogen receptor binding + 0.7022 70.22%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding + 0.6812 68.12%
PPAR gamma + 0.7215 72.15%
Honey bee toxicity - 0.7731 77.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9843 98.43%

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 97.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.22% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.28% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.22% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 91.59% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.92% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 88.57% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.15% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.68% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.70% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.55% 94.00%
CHEMBL5028 O14672 ADAM10 82.25% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.15% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.36% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.21% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.99% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.03% 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.
Turraea pubescens

Cross-Links

Top
PubChem 162939197
LOTUS LTS0004191
wikiData Q105146547