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[(1R,2R,6S,10S,11R,13S,14R,15R)-14-[(4E,6E)-deca-2,4,6-trienoxy]-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 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 30394dad-8936-450a-974f-9480462d20a2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1R,2R,6S,10S,11R,13S,14R,15R)-14-[(4E,6E)-deca-2,4,6-trienoxy]-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
SMILES (Canonical) CCCC=CC=CC=CCOC1C(C2(C3C=C(C(=O)C3CC(=CC2C4C1(C4(C)C)OC(=O)C(C)C)CO)C)O)C
SMILES (Isomeric) CCC/C=C/C=C/C=CCO[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C(C)C)CO)C)O)C
InChI InChI=1S/C34H48O6/c1-8-9-10-11-12-13-14-15-16-39-30-23(5)33(38)26-17-22(4)28(36)25(26)18-24(20-35)19-27(33)29-32(6,7)34(29,30)40-31(37)21(2)3/h10-15,17,19,21,23,25-27,29-30,35,38H,8-9,16,18,20H2,1-7H3/b11-10+,13-12+,15-14?/t23-,25+,26-,27+,29-,30-,33+,34-/m1/s1
InChI Key NKOQECBSAYYRBF-PPJYYTRMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O6
Molecular Weight 552.70 g/mol
Exact Mass 552.34508925 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,6S,10S,11R,13S,14R,15R)-14-[(4E,6E)-deca-2,4,6-trienoxy]-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 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 + 0.9690 96.90%
Caco-2 - 0.7922 79.22%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7567 75.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior + 0.9043 90.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.9561 95.61%
P-glycoprotein inhibitior + 0.8109 81.09%
P-glycoprotein substrate + 0.5782 57.82%
CYP3A4 substrate + 0.6647 66.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9166 91.66%
CYP3A4 inhibition - 0.8324 83.24%
CYP2C9 inhibition + 0.6338 63.38%
CYP2C19 inhibition - 0.7948 79.48%
CYP2D6 inhibition - 0.8862 88.62%
CYP1A2 inhibition - 0.7517 75.17%
CYP2C8 inhibition + 0.5258 52.58%
CYP inhibitory promiscuity - 0.6613 66.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.5761 57.61%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.6646 66.46%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8107 81.07%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.7799 77.99%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7484 74.84%
Acute Oral Toxicity (c) III 0.5937 59.37%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding + 0.6304 63.04%
Glucocorticoid receptor binding + 0.7913 79.13%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.6760 67.60%
Honey bee toxicity - 0.7709 77.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9703 97.03%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.13% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 90.15% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.25% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.58% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.28% 91.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.15% 88.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.83% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL202 P00374 Dihydrofolate reductase 83.84% 89.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.79% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.89% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.00% 91.19%

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 prolifera

Cross-Links

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PubChem 162822745
LOTUS LTS0237155
wikiData Q105180687