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[(1S,2S,3aR,5R,6Z,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 3-hydroperoxy-2-methylidenebutanoate

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 86d7c0c9-dc00-4390-accf-01a723d8d56a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1S,2S,3aR,5R,6Z,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O14/c1-12-16(2)29(38)47-27-24(37)19(5)26(44-21(7)35)23-25(46-30(39)18(4)20(6)48-43)17(3)15-34(23,42)31(40)33(11,41)14-13-32(9,10)28(27)45-22(8)36/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13-,16-12-/t17-,20?,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1
InChI Key MHFTXADSUWHRMT-UYBCTSOOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O14
Molecular Weight 680.70 g/mol
Exact Mass 680.30440620 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3aR,5R,6Z,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 3-hydroperoxy-2-methylidenebutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9040 90.40%
Caco-2 - 0.8426 84.26%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5349 53.49%
OATP2B1 inhibitior - 0.7051 70.51%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9207 92.07%
P-glycoprotein inhibitior + 0.8088 80.88%
P-glycoprotein substrate + 0.6344 63.44%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9107 91.07%
CYP3A4 inhibition - 0.6867 68.67%
CYP2C9 inhibition - 0.8053 80.53%
CYP2C19 inhibition - 0.8176 81.76%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.8253 82.53%
CYP2C8 inhibition - 0.5761 57.61%
CYP inhibitory promiscuity - 0.9175 91.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5451 54.51%
Eye corrosion - 0.9713 97.13%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6301 63.01%
Skin corrosion - 0.8986 89.86%
Ames mutagenesis - 0.5578 55.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5154 51.54%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5699 56.99%
skin sensitisation - 0.6477 64.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6043 60.43%
Acute Oral Toxicity (c) III 0.4386 43.86%
Estrogen receptor binding + 0.7251 72.51%
Androgen receptor binding + 0.6697 66.97%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.7037 70.37%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9661 96.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.44% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.09% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.65% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.97% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.68% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.00% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.29% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.90% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.26% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.51% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.42% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 83.31% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.21% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.28% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.09% 93.56%

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 amygdaloides

Cross-Links

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PubChem 102511225
LOTUS LTS0145642
wikiData Q105163797