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

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 9cacb202-c953-441f-b269-59652b03d3db
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5R,6R,9R,10R,12R,14R)-6-acetyloxy-5-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(35)39-28-19(2)17-31-20(3)15-24-26(30(24,5)6)23(27(31)36)16-22(18-33)29(32(28,31)37)38-21(4)34/h11-14,16-17,20,23-24,26,28-29,33,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23-,24-,26+,28+,29-,31+,32-/m1/s1
InChI Key GKQDCRVVJYVECB-ZYVPNIRXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O7
Molecular Weight 540.70 g/mol
Exact Mass 540.30870374 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9767 97.67%
Caco-2 - 0.7697 76.97%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7193 71.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7866 78.66%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6593 65.93%
BSEP inhibitior + 0.8876 88.76%
P-glycoprotein inhibitior + 0.8216 82.16%
P-glycoprotein substrate + 0.7964 79.64%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9133 91.33%
CYP3A4 inhibition - 0.6903 69.03%
CYP2C9 inhibition + 0.6579 65.79%
CYP2C19 inhibition - 0.8002 80.02%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.6827 68.27%
CYP2C8 inhibition + 0.6604 66.04%
CYP inhibitory promiscuity - 0.7054 70.54%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.5317 53.17%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3619 36.19%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5836 58.36%
skin sensitisation - 0.7895 78.95%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5853 58.53%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7662 76.62%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.8008 80.08%
Aromatase binding + 0.6905 69.05%
PPAR gamma + 0.6425 64.25%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6453 64.53%
Fish aquatic toxicity + 0.9897 98.97%

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 99.67% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.82% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 91.71% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.45% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.12% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.81% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.36% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.76% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.35% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 84.30% 98.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.78% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.36% 82.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.44% 89.05%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.96% 92.32%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.22% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.19% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11827660
NPASS NPC310412