PlantaeDB Logo
Login Sign-up

[2,4,5-Triacetyloxy-3-[10,13-di(butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-6-(4-hydroxycyclohexyl)cyclohexyl] acetate

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 7cd63098-02ed-43b6-b28c-4f0b435c1b38
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [2,4,5-triacetyloxy-3-[10,13-di(butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-6-(4-hydroxycyclohexyl)cyclohexyl] acetate
SMILES (Canonical) CCC(C)C1=C([N+]2(C(C(=O)N1OC)(OC3CC(CCC3O2)C4C(C(C(C(C4OC(=O)C)OC(=O)C)C5CCC(CC5)O)OC(=O)C)OC(=O)C)C(C)CC)[O-])O
SMILES (Isomeric) CCC(C)C1=C([N+]2(C(C(=O)N1OC)(OC3CC(CCC3O2)C4C(C(C(C(C4OC(=O)C)OC(=O)C)C5CCC(CC5)O)OC(=O)C)OC(=O)C)C(C)CC)[O-])O
InChI InChI=1S/C39H60N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h19-20,25-31,33-36,46-47H,10-18H2,1-9H3
InChI Key DVWTZECRCSFKQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H60N2O15
Molecular Weight 796.90 g/mol
Exact Mass 796.39936921 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2,4,5-Triacetyloxy-3-[10,13-di(butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-6-(4-hydroxycyclohexyl)cyclohexyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7269 72.69%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.5243 52.43%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8452 84.52%
BSEP inhibitior + 0.7523 75.23%
P-glycoprotein inhibitior + 0.7615 76.15%
P-glycoprotein substrate + 0.6246 62.46%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition + 0.6579 65.79%
CYP2C9 inhibition - 0.6677 66.77%
CYP2C19 inhibition - 0.6256 62.56%
CYP2D6 inhibition - 0.8559 85.59%
CYP1A2 inhibition - 0.7413 74.13%
CYP2C8 inhibition + 0.5768 57.68%
CYP inhibitory promiscuity - 0.6662 66.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4436 44.36%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4840 48.40%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5087 50.87%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7678 76.78%
Nephrotoxicity + 0.5332 53.32%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7659 76.59%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.7554 75.54%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.7510 75.10%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9044 90.44%

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 98.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.40% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.59% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.48% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.10% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.23% 95.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.11% 94.66%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.83% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.89% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.68% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.36% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.74% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.42% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.87% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.93% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.69% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.21% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.15% 97.47%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.13% 96.47%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163190829
LOTUS LTS0018028
wikiData Q103818743