Hardwickic acid

Details

• Internal ID: 852de649-a6bc-477b-8da0-3fa92114f13b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
• InChI: InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m0/s1
• InChI Key: HHWOKJDCJVESIF-GIPAHHNCSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.60

Synonyms

• Hardwickic acid
• 24470-47-1
• CHEMBL319344
• 1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS-(4aalpha,5alpha,6beta,8abeta))-

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	95.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.32%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.87%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.23%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.21%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%

Plants that contains it

• Casearia sylvestris
• Chrozophora oblongifolia
• Croton sonderianus
• Duranta erecta
• Sindora sumatrana

Cross-Links

• PubChem: 161454
• LOTUS: LTS0198908
• wikiData: Q104395920