erythrophloin C

Details

• Internal ID: 0dd938cc-b918-4413-a31b-f2b69b9ca58d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: methyl (1S,2S,3R,6R,7R,10S,11S,12S)-2-(7-phenylheptyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
• SMILES (Canonical): COC(=O)C1C=CC2CC3C(C4C3C2C1C=C4)CCCCCCCC5=CC=CC=C5
• SMILES (Isomeric): COC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H]([C@@H]4[C@H]3[C@H]2[C@H]1C=C4)CCCCCCCC5=CC=CC=C5
• InChI: InChI=1S/C28H36O2/c1-30-28(29)24-15-14-20-18-25-21(22-16-17-23(24)26(20)27(22)25)13-9-4-2-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-12,14-17,20-27H,2-4,6,9-10,13,18H2,1H3/t20-,21-,22-,23+,24-,25+,26-,27-/m1/s1
• InChI Key: OVQNZDVEWYMACH-SVIYCKGTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₂
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.80

Synonyms

• methyl (1S,2S,3R,6R,7R,10S,11S,12S)-2-(7-phenylheptyl)tetracyclo(8.2.1.03,12.06,11)trideca-4,8-diene-7-carboxylate
• methyl (1S,2S,3R,6R,7R,10S,11S,12S)-2-(7-phenylheptyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
• RefChem:137806
• 1097655-59-8
• CHEMBL559652

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	98.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.57%	99.17%
CHEMBL240	Q12809	HERG	88.24%	89.76%
CHEMBL5028	O14672	ADAM10	83.53%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.92%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.25%	95.89%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 25195094
• LOTUS: LTS0074997
• wikiData: Q105200920