[(E)-2-[(1S,2S,7S)-2-[(3S)-3-hydroxy-4-methylpent-4-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

Details

• Internal ID: 66a9e42c-0870-4dc9-ab7d-0091e434092d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(E)-2-[(1S,2S,7S)-2-[(3S)-3-hydroxy-4-methylpent-4-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CCC(C(=C)C)O)COC)CC(=O)C)C
• SMILES (Isomeric): CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CC[C@@H](C(=C)C)O)COC)CC(=O)C)C
• InChI: InChI=1S/C26H38O6/c1-17(2)14-24(29)32-13-10-22-21(15-19(5)27)25(30)20(16-31-7)8-11-26(22,6)12-9-23(28)18(3)4/h8,10,13-14,21-23,28H,3,9,11-12,15-16H2,1-2,4-7H3/b13-10+/t21-,22-,23-,26+/m0/s1
• InChI Key: CZICNTPMRXWHHG-XRYAUTQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₆
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.26683893 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.60

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.61%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.24%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.09%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.58%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.57%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.90%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.09%	97.14%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 163004358
• LOTUS: LTS0218551
• wikiData: Q104972817