(4aS,5S,6S,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,8a-dimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

Details

• Internal ID: ec614fa6-334c-4ece-9930-8c494db402a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aS,5S,6S,8aS)-6-(benzoyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,8a-dimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC12CCC(C(C1CC(=O)C=C2C(=O)O)(C)CCC3=COC=C3)COC(=O)C4=CC=CC=C4
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC(=O)C=C2C(=O)O)(C)CCC3=COC=C3)COC(=O)C4=CC=CC=C4
• InChI: InChI=1S/C27H30O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17H2,1-2H3,(H,29,30)/t20-,23+,26-,27-/m1/s1
• InChI Key: VMVRDPXOFKPSSN-RECWDRPOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₆
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 5.10

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
CHEMBL240	Q12809	HERG	98.16%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	96.82%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.19%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.20%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.14%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.06%	99.23%
CHEMBL5028	O14672	ADAM10	85.71%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.71%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.15%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.09%	94.62%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.71%	88.84%
CHEMBL1902	P62942	FK506-binding protein 1A	80.50%	97.05%

Plants that contains it

• Dodonaea polyandra

Cross-Links

• PubChem: 162998545
• LOTUS: LTS0092875
• wikiData: Q105289328