PlantaeDB Logo
Login Sign-up

(1S,3R,4R,5R,6R,7S)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic 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 6973f35e-2c35-440b-93e1-ef66fb4d9988
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (1S,3R,4R,5R,6R,7S)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H54O14/c1-28(18-16-24-31-22-13-9-14-23-31)32(53-29(2)43)25-17-27-40-34(45)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(46)52-3)54-33(44)26-15-7-5-4-6-10-19-30-20-11-8-12-21-30/h8-9,11-14,16,20-24,28,32,34-36,45,51H,4-7,10,15,17-19,25-27H2,1-3H3,(H,47,48)(H,49,50)/b24-16+/t28-,32-,34+,35-,36+,40+,41+,42+/m1/s1
InChI Key BTUBUBHKZNOKLU-NKUGJRNVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H54O14
Molecular Weight 782.90 g/mol
Exact Mass 782.35135639 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,3R,4R,5R,6R,7S)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6198 61.98%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8127 81.27%
OATP1B3 inhibitior - 0.2648 26.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate + 0.7758 77.58%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.8497 84.97%
CYP2C9 inhibition - 0.8307 83.07%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.8617 86.17%
CYP2C8 inhibition + 0.7586 75.86%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6072 60.72%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6502 65.02%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6884 68.84%
Acute Oral Toxicity (c) I 0.4988 49.88%
Estrogen receptor binding + 0.8474 84.74%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5561 55.61%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.5563 55.63%
PPAR gamma + 0.7378 73.78%
Honey bee toxicity - 0.6705 67.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9930 99.30%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.69% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.60% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.27% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 93.38% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.01% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.52% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 92.10% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.42% 95.17%
CHEMBL240 Q12809 HERG 87.28% 89.76%
CHEMBL5028 O14672 ADAM10 86.81% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.54% 94.45%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.24% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.56% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.46% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.07% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.91% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.10% 97.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.34% 85.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.10% 95.50%

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 163052068
LOTUS LTS0234520
wikiData Q104945866