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

Details

• Internal ID: 68b5a9da-46a0-4d23-93b0-83f8d8563803
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(E)-2-[(1R,2R,3S,7Z)-3-hydroxy-5-(hydroxymethyl)-2-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2-methyl-6-oxo-7-(2-oxopropylidene)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OC=CC1C(=CC(=O)C)C(=O)C(=CC(C1(C)CCC(C(=C)C)O)O)CO)C
• SMILES (Isomeric): CC(=CC(=O)O/C=C/[C@H]1/C(=C/C(=O)C)/C(=O)C(=C[C@@H]([C@]1(C)CC[C@H](C(=C)C)O)O)CO)C
• InChI: InChI=1S/C25H34O7/c1-15(2)11-23(30)32-10-8-20-19(12-17(5)27)24(31)18(14-26)13-22(29)25(20,6)9-7-21(28)16(3)4/h8,10-13,20-22,26,28-29H,3,7,9,14H2,1-2,4-6H3/b10-8+,19-12-/t20-,21+,22-,25+/m0/s1
• InChI Key: IPRGISIXZIYESP-UOEWYQLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₇
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.23045342 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.80

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
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.01%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.01%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.25%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 162880678
• LOTUS: LTS0099125
• wikiData: Q105117446