Raimondal

Details

• Internal ID: 4e168cb7-54e8-4896-b2cc-6379a9e9c12e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,3,8-trihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1OC)O
• SMILES (Isomeric): CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1OC)O
• InChI: InChI=1S/C16H18O5/c1-7(2)11-9-5-8(3)16(21-4)15(20)12(9)10(6-17)13(18)14(11)19/h5-7,18-20H,1-4H3
• InChI Key: JYLMHTHQKBETEO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.60

Synonyms

• NSC650937
• 76627-96-8
• 1-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-7-methoxy-6-methyl-4-(1-methylethyl)-
• CHEMBL1992635
• DTXSID60227453
• NSC-650937
• NCI60_017781
• 2,3,8-Trihydroxy-4-isopropyl-7-methoxy-6-methyl-1-naphthaldehyde
• 2,3,8-trihydroxy-4-isopropyl-7-methoxy-6-methyl-naphthalene-1-carbaldehyde

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.18%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.70%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.51%	99.15%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.98%	95.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.89%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.79%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.93%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.59%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.31%	89.62%

Plants that contains it

• Gossypium raimondii

Cross-Links

• PubChem: 156741
• LOTUS: LTS0119111
• wikiData: Q83107194