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[(2E,5S,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,13-trien-5-yl] acetate

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 4f7e33f9-155f-4dba-8607-4980cb5cca01
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(2E,5S,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,13-trien-5-yl] acetate
SMILES (Canonical) CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCCC(C)C(=O)C=CC(C)(C)O)OC(=O)C)O
SMILES (Isomeric) CC1=CC(=CC(=C1O)C/C=C(\C)/C[C@@H](/C=C(\C)/CCC[C@H](C)C(=O)/C=C/C(C)(C)O)OC(=O)C)O
InChI InChI=1S/C29H42O6/c1-19(9-8-10-21(3)27(32)13-14-29(6,7)34)15-26(35-23(5)30)16-20(2)11-12-24-18-25(31)17-22(4)28(24)33/h11,13-15,17-18,21,26,31,33-34H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+/t21-,26+/m0/s1
InChI Key OPIYXSQJCDQUME-XFUFOPAYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.87
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2E,5S,6E,11S,13E)-1-(2,5-dihydroxy-3-methylphenyl)-15-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,13-trien-5-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 - 0.6907 69.07%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.9200 92.00%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior - 0.2981 29.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.7795 77.95%
P-glycoprotein substrate - 0.5334 53.34%
CYP3A4 substrate + 0.6473 64.73%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.6060 60.60%
CYP2C9 inhibition - 0.5227 52.27%
CYP2C19 inhibition - 0.5276 52.76%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition + 0.5845 58.45%
CYP2C8 inhibition + 0.6865 68.65%
CYP inhibitory promiscuity - 0.7400 74.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7621 76.21%
Carcinogenicity (trinary) Non-required 0.6700 67.00%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.6868 68.68%
Skin corrosion - 0.9777 97.77%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7470 74.70%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5282 52.82%
skin sensitisation - 0.5832 58.32%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6133 61.33%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding + 0.7339 73.39%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding + 0.6592 65.92%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.5935 59.35%
PPAR gamma + 0.6552 65.52%
Honey bee toxicity - 0.8054 80.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.84% 94.73%
CHEMBL236 P41143 Delta opioid receptor 91.68% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.50% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.30% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.69% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.43% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.42% 97.21%
CHEMBL4581 P52732 Kinesin-like protein 1 88.96% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.70% 86.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.19% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.87% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.02% 99.15%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.61% 85.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.39% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.91% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.65% 96.95%

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.
Eremanthus arboreus

Cross-Links

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PubChem 163190318
LOTUS LTS0004366
wikiData Q105003334