PlantaeDB Logo
Login Sign-up

[4-Acetyloxy-10-(acetyloxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

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 a2c68869-1bea-493b-8ac1-4a053707357b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [4-acetyloxy-10-(acetyloxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C3(CC1O)C(C4C5(COC5CC(C4(C2(C(=O)OC3(C)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2C3(CC1O)C(C4C5(COC5CC(C4(C2(C(=O)OC3(C)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C31H36O12/c1-15-19(34)12-28-22(15)31(38,26(37)43-27(28,4)5)29(13-39-16(2)32)20(35)11-21-30(14-40-21,42-17(3)33)23(29)24(28)41-25(36)18-9-7-6-8-10-18/h6-10,19-21,23-24,34-35,38H,11-14H2,1-5H3
InChI Key SYKAEOJNAZASJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H36O12
Molecular Weight 600.60 g/mol
Exact Mass 600.22067658 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4-Acetyloxy-10-(acetyloxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9122 91.22%
Caco-2 - 0.7625 76.25%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7885 78.85%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9052 90.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8952 89.52%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.7225 72.25%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.8881 88.81%
CYP2C9 inhibition - 0.8237 82.37%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.8447 84.47%
CYP2C8 inhibition + 0.8296 82.96%
CYP inhibitory promiscuity - 0.8903 89.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5432 54.32%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.6632 66.32%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7664 76.64%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6058 60.58%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5465 54.65%
Acute Oral Toxicity (c) III 0.4087 40.87%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.6750 67.50%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9871 98.71%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.84% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.08% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 92.03% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.00% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.81% 81.11%
CHEMBL5028 O14672 ADAM10 89.11% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.96% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.74% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.46% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.36% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.15% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.67% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.91% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.66% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.64% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.45% 93.00%

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.
Taxus wallichiana

Cross-Links

Top
PubChem 56664370
LOTUS LTS0258419
wikiData Q105263612