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[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-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 1e80ea66-0855-4157-a52a-8dc15fc3464e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11+,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChI Key JZIBSDBSLIKLEM-BLAOBPNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O5
Molecular Weight 482.60 g/mol
Exact Mass 482.30322444 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-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 + 0.9662 96.62%
Caco-2 - 0.6847 68.47%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6850 68.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7835 78.35%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8820 88.20%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.7497 74.97%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9046 90.46%
CYP3A4 inhibition - 0.6483 64.83%
CYP2C9 inhibition + 0.6291 62.91%
CYP2C19 inhibition - 0.6134 61.34%
CYP2D6 inhibition - 0.8830 88.30%
CYP1A2 inhibition - 0.5414 54.14%
CYP2C8 inhibition + 0.6200 62.00%
CYP inhibitory promiscuity - 0.7828 78.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9341 93.41%
Skin irritation - 0.5323 53.23%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7884 78.84%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6388 63.88%
skin sensitisation - 0.6882 68.82%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7974 79.74%
Acute Oral Toxicity (c) III 0.4479 44.79%
Estrogen receptor binding + 0.7031 70.31%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.7559 75.59%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.6102 61.02%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7453 74.53%
Fish aquatic toxicity + 0.9959 99.59%

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 99.09% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 98.95% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 94.74% 89.63%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.94% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.52% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.67% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.03% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.88% 92.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.62% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.41% 89.34%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.23% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.05% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.36% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 82.29% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.17% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.10% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.06% 92.50%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.30% 80.00%

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 11225433
NPASS NPC286391