2-(3,6-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)-3-hydroxypropanoic acid

Details

• Internal ID: a4d7fab3-25cf-47e7-bf23-542e39aeaf3a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(3,6-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)-3-hydroxypropanoic acid
• SMILES (Canonical): CC1CC(CC2=CC(C(CC12C)C(CO)C(=O)O)O)O
• SMILES (Isomeric): CC1CC(CC2=CC(C(CC12C)C(CO)C(=O)O)O)O
• InChI: InChI=1S/C15H24O5/c1-8-3-10(17)4-9-5-13(18)11(6-15(8,9)2)12(7-16)14(19)20/h5,8,10-13,16-18H,3-4,6-7H2,1-2H3,(H,19,20)
• InChI Key: DPKPTGARWFZSLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.20

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
CHEMBL4040	P28482	MAP kinase ERK2	98.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.19%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	81.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75152009
• LOTUS: LTS0208730
• wikiData: Q103818612