Scoparinol

Details

• Internal ID: 8e235268-23e0-4a40-bfd8-bf02e2df7d11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4S,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
• SMILES (Canonical): CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): C/C(=C\CO)/CC[C@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23+,24-,26-,27+/m0/s1
• InChI Key: WGSYIFPPMZUQAN-IZCLTQQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.70

Synonyms

• Scoparil
• 130838-00-5
• [(1R,4S,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
• AKOS040762318
• FS-10294

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
CHEMBL221	P23219	Cyclooxygenase-1	97.83%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.46%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.94%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.97%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.04%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.51%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.34%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.76%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL5028	O14672	ADAM10	84.00%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.91%	83.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.25%	92.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.13%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.11%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.82%	100.00%

Plants that contains it

• Scoparia dulcis

Cross-Links

• PubChem: 14781533
• LOTUS: LTS0072114
• wikiData: Q105304909