Hericene C

Details

• Internal ID: 4998afe8-da0e-4321-aeeb-73a9b33b84d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CCC=C(C)C)OC
• InChI: InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
• InChI Key: MUPDKCFZUFURPT-QCKNELIISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₅
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.44407501 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 13.40

Synonyms

• CHEBI:192329
• DTXSID601116515
• [4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
• [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate
• 157207-56-2
• Steric acid ester of 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcohol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	99.54%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.40%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.73%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.12%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.22%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.24%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	88.42%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.57%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.58%	92.94%
CHEMBL3194	P02766	Transthyretin	80.43%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92035057
• LOTUS: LTS0098571
• wikiData: Q77490953