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[(1R,4R,5R,6S,9R,10S,12S,14S)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6E)-deca-2,4,6-trienoate

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 9ad84edd-099f-4582-b7a6-4c8485200a8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1R,4R,5R,6S,9R,10S,12S,14S)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6E)-deca-2,4,6-trienoate
SMILES (Canonical) CCCC=CC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
SMILES (Isomeric) CCC/C=C/C=C\C=C\C(=O)O[C@@H]1C(=C[C@]23[C@]1([C@H](C(=C[C@@H](C2=O)[C@@H]4[C@@H](C4(C)C)C[C@@H]3C)COC(=O)C)O)O)C
InChI InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h9-14,16-17,20,23-24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9+,12-11-,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m0/s1
InChI Key VTYALRCJZUQYGF-WJPDVHSPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O7
Molecular Weight 538.70 g/mol
Exact Mass 538.29305367 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4R,5R,6S,9R,10S,12S,14S)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6E)-deca-2,4,6-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.7935 79.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7417 74.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.9324 93.24%
P-glycoprotein inhibitior + 0.8126 81.26%
P-glycoprotein substrate + 0.7985 79.85%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9046 90.46%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition + 0.6782 67.82%
CYP2C19 inhibition - 0.7256 72.56%
CYP2D6 inhibition - 0.8857 88.57%
CYP1A2 inhibition - 0.5816 58.16%
CYP2C8 inhibition + 0.6474 64.74%
CYP inhibitory promiscuity - 0.7866 78.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6061 60.61%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.5974 59.74%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7349 73.49%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6013 60.13%
skin sensitisation - 0.7614 76.14%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5631 56.31%
Acute Oral Toxicity (c) III 0.5192 51.92%
Estrogen receptor binding + 0.7375 73.75%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6172 61.72%
Glucocorticoid receptor binding + 0.8126 81.26%
Aromatase binding + 0.6360 63.60%
PPAR gamma + 0.6605 66.05%
Honey bee toxicity - 0.5968 59.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL2996 Q05655 Protein kinase C delta 98.98% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.88% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.73% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.67% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.36% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.97% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.18% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.59% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.31% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.52% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.42% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.18% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.44% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.16% 97.25%

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 rigida

Cross-Links

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PubChem 163028894
LOTUS LTS0063236
wikiData Q105293082