(7S,8R)-7-(2-(3-Furyl)ethyl)-7,8-dimethylbicyclo[4.4.0]dec-2-ene-2-carboxylic acid

Details

• Internal ID: de946f83-7f58-4278-acc3-9c194109f3e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aS,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O
• InChI: InChI=1S/C19H26O3/c1-13-6-7-15-16(18(20)21)4-3-5-17(15)19(13,2)10-8-14-9-11-22-12-14/h4,9,11-13,15,17H,3,5-8,10H2,1-2H3,(H,20,21)/t13-,15+,17+,19+/m1/s1
• InChI Key: XHDJKYCUHDIYRE-UJNZZBMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.10

Synonyms

• (4aS,5S,6R,8aR)-5-[2-(3-furyl)ethyl]-5,6-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid

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
CHEMBL4040	P28482	MAP kinase ERK2	98.63%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.34%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.87%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.13%	90.17%

Plants that contains it

• Baccharis intermedia
• Baccharis tola subsp. tola
• Chrozophora oblongifolia
• Copaifera duckei
• Croton lechleri
• Grangea maderaspatana
• Laennecia coulteri
• Microglossa pyrifolia
• Salvia divinorum
• Salvia regla
• Solidago rugosa

Cross-Links

• PubChem: 479908
• LOTUS: LTS0165591
• wikiData: Q105328040