Cinnamodial

Details

• Internal ID: adf6ecfa-75a7-40e0-a8de-63e5f9dfb0ba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)(C=O)O)C=O
• SMILES (Isomeric): CC(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C=O)O)C=O
• InChI: InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1
• InChI Key: UKLMEFSRPRDOLD-YQFWSFKMSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.30

Synonyms

• 23599-45-3
• CHEBI:3711
• CHEMBL373458
• NSC-277293
• [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate
• C09638
• 1,2-Naphthalenedicarboxaldehyde, 4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,5a-trimethyl-, (1S-(1alpha,4beta,4aalpha,8abeta))-
• AC1L9CNT
• (-)-cinnamodial
• SCHEMBL15557354
• DTXSID10178249
• Q27106174
• 1,2-Naphthalenedicarboxaldehyde, 4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4R,4aS,8aS)-

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	95.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.30%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.98%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.75%	94.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.38%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.00%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.85%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%

Plants that contains it

• Cinnamodendron dinisii
• Cinnamosma fragrans
• Cinnamosma macrocarpa
• Cinnamosma madagascariensis
• Pleodendron costaricense
• Warburgia salutaris
• Warburgia stuhlmannii
• Warburgia ugandensis

Cross-Links

• PubChem: 442354
• NPASS: NPC174314
• ChEMBL: CHEMBL373458
• LOTUS: LTS0099146
• wikiData: Q27106174