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(1,2,3a,9,10,13-Hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl) 2-methylpropanoate

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 a0c680cb-b6f6-4b07-ad55-3d16201d1ff0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name (1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl) 2-methylpropanoate
SMILES (Canonical) CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
SMILES (Isomeric) CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
InChI InChI=1S/C36H50O15/c1-17(2)33(44)49-28-19(4)27(45-20(5)37)26-31(47-22(7)39)35(13,50-24(9)41)16-36(26,51-25(10)42)30(43)18(3)14-15-34(11,12)32(48-23(8)40)29(28)46-21(6)38/h14-15,17-18,26-29,31-32H,4,16H2,1-3,5-13H3
InChI Key PKOUDEGVCFUPSI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O15
Molecular Weight 722.80 g/mol
Exact Mass 722.31497088 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,2,3a,9,10,13-Hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl) 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6483 64.83%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.8743 87.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9682 96.82%
P-glycoprotein inhibitior + 0.9204 92.04%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.5525 55.25%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.8229 82.29%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.8101 81.01%
CYP2C8 inhibition - 0.5956 59.56%
CYP inhibitory promiscuity - 0.9050 90.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8543 85.43%
Carcinogenicity (trinary) Non-required 0.4715 47.15%
Eye corrosion - 0.9540 95.40%
Eye irritation - 0.8768 87.68%
Skin irritation - 0.6418 64.18%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4805 48.05%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6054 60.54%
skin sensitisation + 0.6383 63.83%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6193 61.93%
Acute Oral Toxicity (c) III 0.4375 43.75%
Estrogen receptor binding + 0.7624 76.24%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.6191 61.91%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.6261 62.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9827 98.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.75% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.41% 91.19%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 90.30% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.81% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.85% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.68% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.05% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.03% 89.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.49% 92.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.40% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.19% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.21% 95.71%
CHEMBL5028 O14672 ADAM10 80.81% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.81% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.30% 96.77%

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 esula

Cross-Links

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PubChem 163021610
LOTUS LTS0250640
wikiData Q105210536