Madolin H

Details

• Internal ID: 7a95e7ed-03a7-44d9-920b-fb939e93a7e9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate
• SMILES (Canonical): CC1=CCCC(=CC2CC2(C(CC1)OC(=O)C)C)C=O
• SMILES (Isomeric): C/C/1=C\CC/C(=C\[C@@H]2C[C@]2([C@@H](CC1)OC(=O)C)C)/C=O
• InChI: InChI=1S/C17H24O3/c1-12-5-4-6-14(11-18)9-15-10-17(15,3)16(8-7-12)20-13(2)19/h5,9,11,15-16H,4,6-8,10H2,1-3H3/b12-5+,14-9+/t15-,16-,17-/m1/s1
• InChI Key: YFWZAYJNGCRZLG-IZOOWVRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.70

Synonyms

• 69I838W3N2
• 217481-24-8
• Bicyclo(9.1.0)dodeca-2,6-diene-3-carboxaldehyde, 10-(acetyloxy)-7,11-dimethyl-, (1R,2E,6E,10S,11S)-rel-(-)-
• UNII-69I838W3N2
• Q27264352

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	96.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.04%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.44%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.26%	95.89%
CHEMBL5028	O14672	ADAM10	82.91%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.60%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.10%	94.08%

Plants that contains it

• Aristolochia kaempferi
• Aristolochia mollissima

Cross-Links

• PubChem: 91810640
• LOTUS: LTS0198488
• wikiData: Q27264352