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[(1R,2R,3aR,5S,6E,9S,10S,11R,13R,13aS)-1,9,10-triacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-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

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Internal ID bb577dbe-9702-458b-a37d-736518cff479
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1R,2R,3aR,5S,6E,9S,10S,11R,13R,13aS)-1,9,10-triacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILES (Canonical) CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)O)(C)O)OC(=O)C)OC(=O)C(C)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)(C)C
SMILES (Isomeric) C[C@H]1/C=C/C([C@@H]([C@@H]([C@@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)O)(C)O)OC(=O)C)OC(=O)C(C)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)(C)C
InChI InChI=1S/C37H48O13/c1-19(2)33(42)49-27-21(4)28(50-34(43)25-14-12-11-13-15-25)29(46-22(5)38)32(48-24(7)40)35(8,9)17-16-20(3)30(41)37(45)18-36(10,44)31(26(27)37)47-23(6)39/h11-17,19-20,26-29,31-32,44-45H,4,18H2,1-3,5-10H3/b17-16+/t20-,26-,27-,28+,29+,31+,32+,36+,37+/m0/s1
InChI Key IIUWCHJZJFSKMD-KCHAXDEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O13
Molecular Weight 700.80 g/mol
Exact Mass 700.30949158 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3aR,5S,6E,9S,10S,11R,13R,13aS)-1,9,10-triacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.8384 83.84%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6194 61.94%
OATP2B1 inhibitior - 0.7083 70.83%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8731 87.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.9211 92.11%
P-glycoprotein substrate - 0.5892 58.92%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.6364 63.64%
CYP2C9 inhibition - 0.7471 74.71%
CYP2C19 inhibition - 0.8173 81.73%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition + 0.5396 53.96%
CYP inhibitory promiscuity - 0.8830 88.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.6135 61.35%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4572 45.72%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation + 0.5202 52.02%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5161 51.61%
Acute Oral Toxicity (c) III 0.3865 38.65%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding + 0.6474 64.74%
Glucocorticoid receptor binding + 0.7347 73.47%
Aromatase binding + 0.5954 59.54%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.7075 70.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9905 99.05%

Targets

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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 97.13% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.57% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.18% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.41% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.58% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.68% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.48% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.46% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.36% 96.47%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.81% 91.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.22% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.98% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.51% 95.50%
CHEMBL5028 O14672 ADAM10 81.67% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.75% 98.75%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

Plants that contains it

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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 dendroides

Cross-Links

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PubChem 163192982
LOTUS LTS0244116
wikiData Q105193068