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[3a,9,10-Triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-(2-methylbut-2-enoyloxy)-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-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 8636fc1f-a67a-4d60-b605-cbf8fa421b71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [3a,9,10-triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-(2-methylbut-2-enoyloxy)-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(CC2(C1C(C(=C)C(C(C(C(C=CC(C2=O)(C)O)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(=C)C(C)OO)O)OC(=O)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(CC2(C1C(C(=C)C(C(C(C(C=CC(C2=O)(C)O)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(=C)C(C)OO)O)OC(=O)C)C
InChI InChI=1S/C36H50O15/c1-13-17(2)31(41)48-27-18(3)16-36(50-24(9)39)25(27)26(40)20(5)28(49-32(42)19(4)21(6)51-45)29(46-22(7)37)30(47-23(8)38)34(10,11)14-15-35(12,44)33(36)43/h13-15,18,21,25-30,40,44-45H,4-5,16H2,1-3,6-12H3
InChI Key ULHLDXIUJKCXSK-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) 218.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3a,9,10-Triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-(2-methylbut-2-enoyloxy)-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-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 + 0.9320 93.20%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.7066 70.66%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.8923 89.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8993 89.93%
P-glycoprotein inhibitior + 0.8169 81.69%
P-glycoprotein substrate + 0.6974 69.74%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9107 91.07%
CYP3A4 inhibition - 0.7318 73.18%
CYP2C9 inhibition - 0.8081 80.81%
CYP2C19 inhibition - 0.8158 81.58%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.7750 77.50%
CYP2C8 inhibition + 0.4742 47.42%
CYP inhibitory promiscuity - 0.9108 91.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8343 83.43%
Carcinogenicity (trinary) Non-required 0.5086 50.86%
Eye corrosion - 0.9654 96.54%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6399 63.99%
Skin corrosion - 0.9072 90.72%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5132 51.32%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation - 0.6100 61.00%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6421 64.21%
Acute Oral Toxicity (c) III 0.4395 43.95%
Estrogen receptor binding + 0.7582 75.82%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.5959 59.59%
Glucocorticoid receptor binding + 0.7767 77.67%
Aromatase binding + 0.6522 65.22%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.6488 64.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9812 98.12%

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 97.52% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.78% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.91% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.52% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.22% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.73% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.13% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 85.56% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.07% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.86% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.13% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.33% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.74% 82.69%

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 162947604
LOTUS LTS0242336
wikiData Q105275142