1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde

Details

• Internal ID: fa3cd0ca-5b99-4c73-88f9-46d80655fdd2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2(C=O)O)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C2(C=O)O)C=O)C)C
• InChI: InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3
• InChI Key: QGMWDUUHVVLHNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%

Plants that contains it

• Persicaria hydropiper
• Warburgia salutaris
• Warburgia ugandensis

Cross-Links

• PubChem: 3512331
• LOTUS: LTS0097081
• wikiData: Q105220446