Hautriwaic acid

Details

• Internal ID: f2ec7e53-3911-49c8-ab72-81a77d5b4bb3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
• InChI: InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
• InChI Key: PHKSUFCCGLWIMC-SIKIZQCASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 4.20

Synonyms

• 18411-75-1
• (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• (4aR)-5beta-[2-(3-Furyl)ethyl]-5,6alpha-dimethyl-8aalpha-(hydroxymethyl)-3,4,4abeta,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
• DTXSID20904213
• AKOS040761817

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.46%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.77%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%

Plants that contains it

• Baccharis calvescens
• Baccharis intermedia
• Baccharis linearifolia subsp. chilco
• Baccharis macraei
• Baccharis santelicis
• Baccharis sarothroides
• Baccharis vaccinoides
• Croton setiger
• Dodonaea viscosa
• Dodonaea viscosa subsp. angustifolia
• Dodonaea viscosa subsp. angustissima
• Ipomoea nil
• Nidorella ivifolia

Cross-Links

• PubChem: 12310372
• NPASS: NPC134451
• LOTUS: LTS0054527
• wikiData: Q72481074