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[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

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 98b87452-52fe-499c-9cbd-0d4339daceeb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
IUPAC Name [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C(=CC)C)O)C
SMILES (Isomeric) CCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)/C(=C\C)/C)O)C
InChI InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(36)42-34-19-24(5)35(40)26(29(34)32(34,6)7)18-25(21-41-31(38)22(3)9-2)20-33(39)27(35)17-23(4)30(33)37/h9,17-18,24,26-27,29,39-40H,8,10-16,19-21H2,1-7H3/b22-9-/t24-,26+,27-,29-,33-,34+,35-/m1/s1
InChI Key YDVRXNFFGISMAW-HPBOIVEASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H52O7
Molecular Weight 584.80 g/mol
Exact Mass 584.37130399 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 - 0.7476 74.76%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7949 79.49%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7275 72.75%
BSEP inhibitior + 0.9789 97.89%
P-glycoprotein inhibitior + 0.8126 81.26%
P-glycoprotein substrate + 0.6096 60.96%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7812 78.12%
CYP2C9 inhibition + 0.8458 84.58%
CYP2C19 inhibition - 0.8764 87.64%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.8930 89.30%
CYP2C8 inhibition + 0.6468 64.68%
CYP inhibitory promiscuity - 0.8202 82.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6814 68.14%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9188 91.88%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6541 65.41%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5191 51.91%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6706 67.06%
Acute Oral Toxicity (c) III 0.3728 37.28%
Estrogen receptor binding + 0.7819 78.19%
Androgen receptor binding + 0.7095 70.95%
Thyroid receptor binding - 0.5191 51.91%
Glucocorticoid receptor binding + 0.8159 81.59%
Aromatase binding + 0.7541 75.41%
PPAR gamma + 0.6280 62.80%
Honey bee toxicity - 0.8045 80.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8145 81.45%
Fish aquatic toxicity + 0.9942 99.42%

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 98.44% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 97.48% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.96% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 95.75% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 94.62% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.85% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.99% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 90.68% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.81% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.04% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.31% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.11% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.08% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.75% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.35% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.03% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.01% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.42% 92.08%
CHEMBL325 Q13547 Histone deacetylase 1 83.94% 95.92%
CHEMBL3045 P05771 Protein kinase C beta 83.29% 97.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.56% 85.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.07% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.10% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.77% 95.56%

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 cornigera

Cross-Links

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PubChem 24812995
NPASS NPC89227
LOTUS LTS0244189
wikiData Q105347066