Chaetopenoid D

Details

• Internal ID: 4f741158-48d9-4e96-ab61-1b25e1f2d678
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(1R,2S,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoate
• SMILES (Canonical): CCC(CO)C=CC=CC(=O)OC1C=CC2=CC(C(CC2(C1C)C)O)O
• SMILES (Isomeric): CC[C@H](CO)/C=C/C=C/C(=O)O[C@H]1C=CC2=C[C@H]([C@@H](C[C@@]2([C@H]1C)C)O)O
• InChI: InChI=1S/C21H30O5/c1-4-15(13-22)7-5-6-8-20(25)26-19-10-9-16-11-17(23)18(24)12-21(16,3)14(19)2/h5-11,14-15,17-19,22-24H,4,12-13H2,1-3H3/b7-5+,8-6+/t14-,15-,17+,18+,19-,21+/m0/s1
• InChI Key: BFGGWRJEFCPXHU-XUQILVECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30

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	98.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.01%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.57%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.93%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.24%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.55%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.24%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.17%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.63%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.17%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.32%	97.25%

Plants that contains it

• Empetrum nigrum

Cross-Links

• PubChem: 139583487
• LOTUS: LTS0174649
• wikiData: Q83054692