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Hericenone E

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 fc3fcbb1-4d53-42a0-8043-d2ecc51a3d7c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name [4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E,12E)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CC(=O)C=C(C)C)OC
SMILES (Isomeric) CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC
InChI InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+
InChI Key SUAXEWQRYKSWIW-JWUQTBJASA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O6
Molecular Weight 594.80 g/mol
Exact Mass 594.39203944 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 10.70
Atomic LogP (AlogP) 9.48
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 23

Synonyms

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CHEBI:186857
4-(3',7'-Dimethyl-5'-oxo-2',6'-octadienyl)-2-formyl-3-hydroxy-5-methoxybenzyl-linoleate
[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl (9E,12E)-octadeca-9,12-dienoate
4-[(2e)-3,7-dimethyl-5-oxo-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxybenzyl (9e,12e)-9,12-octadecadienoate

2D Structure

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2D Structure of Hericenone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.7267 72.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.9427 94.27%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior - 0.3258 32.58%
OATP1B3 inhibitior + 0.9112 91.12%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.8184 81.84%
P-glycoprotein substrate + 0.6530 65.30%
CYP3A4 substrate + 0.6595 65.95%
CYP2C9 substrate - 0.5883 58.83%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition + 0.6546 65.46%
CYP2C9 inhibition - 0.5880 58.80%
CYP2C19 inhibition + 0.6885 68.85%
CYP2D6 inhibition - 0.8583 85.83%
CYP1A2 inhibition + 0.7947 79.47%
CYP2C8 inhibition + 0.8091 80.91%
CYP inhibitory promiscuity - 0.6880 68.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7643 76.43%
Carcinogenicity (trinary) Non-required 0.6686 66.86%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.8665 86.65%
Skin corrosion - 0.9766 97.66%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6520 65.20%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.7387 73.87%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5614 56.14%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7792 77.92%
Acute Oral Toxicity (c) III 0.4158 41.58%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding - 0.6429 64.29%
Glucocorticoid receptor binding + 0.6614 66.14%
Aromatase binding - 0.5533 55.33%
PPAR gamma - 0.4843 48.43%
Honey bee toxicity - 0.8634 86.34%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7953 79.53%
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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.25% 99.17%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 98.48% 98.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.53% 92.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.18% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.79% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.66% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.37% 94.73%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 88.19% 90.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.77% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.37% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.28% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.72% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.13% 92.94%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.65% 86.67%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.01% 82.50%
CHEMBL2535 P11166 Glucose transporter 83.31% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.04% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.01% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.89% 89.00%
CHEMBL3891 P07384 Calpain 1 81.60% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.03% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 131752559
LOTUS LTS0067119
wikiData Q104400208