PlantaeDB Logo
Login Sign-up

[4-(2,3-Dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate

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 29d6ccc4-3f05-430d-be11-1b8cb4e2f672
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [4-(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate
SMILES (Canonical) CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C
SMILES (Isomeric) CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C
InChI InChI=1S/C34H52O8/c1-9-10-11-12-13-14-25(36)42-33-17-21(5)32-16-20(4)29(41-30(39)22(6)19(2)3)34(32,40)27(37)23(18-35)15-24(28(32)38)26(33)31(33,7)8/h15-16,19,21-22,24,26-27,29,35,37,40H,9-14,17-18H2,1-8H3
InChI Key HPALJQSDBYRKNK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H52O8
Molecular Weight 588.80 g/mol
Exact Mass 588.36621861 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4-(2,3-Dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9510 95.10%
Caco-2 - 0.7611 76.11%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7981 79.81%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.8985 89.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9333 93.33%
P-glycoprotein inhibitior + 0.7889 78.89%
P-glycoprotein substrate + 0.7821 78.21%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.6957 69.57%
CYP2C9 inhibition + 0.8075 80.75%
CYP2C19 inhibition - 0.8017 80.17%
CYP2D6 inhibition - 0.9166 91.66%
CYP1A2 inhibition - 0.7418 74.18%
CYP2C8 inhibition + 0.5368 53.68%
CYP inhibitory promiscuity - 0.8678 86.78%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6955 69.55%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.6056 60.56%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4810 48.10%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5216 52.16%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6979 69.79%
Acute Oral Toxicity (c) III 0.4755 47.55%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5364 53.64%
Glucocorticoid receptor binding + 0.7740 77.40%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.6224 62.24%
Honey bee toxicity - 0.7886 78.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6260 62.60%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL2996 Q05655 Protein kinase C delta 99.63% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 98.37% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 98.09% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.74% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.16% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.31% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.04% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.54% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.87% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 90.48% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.42% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.23% 96.47%
CHEMBL4072 P07858 Cathepsin B 88.92% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.82% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.79% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.39% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.35% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.04% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.52% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.12% 90.08%
CHEMBL220 P22303 Acetylcholinesterase 83.78% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.75% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.40% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.31% 89.00%
CHEMBL3045 P05771 Protein kinase C beta 80.82% 97.63%
CHEMBL2885 P07451 Carbonic anhydrase III 80.10% 87.45%

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.
Euphorbia esula

Cross-Links

Top
PubChem 74326965
LOTUS LTS0076390
wikiData Q105031612