2-[(2R,4aR,5R,7R,8R)-5,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid

Details

• Internal ID: cbaf2081-3101-4d31-846a-c558693a3fe7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-[(2R,4aR,5R,7R,8R)-5,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1C(CC(C2(C1=CC(CC2)C(=C)C(=O)O)C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@H]([C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C)O)O
• InChI: InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-15(3)11(6-10)9(2)12(16)7-13(15)17/h6,9-10,12-13,16-17H,1,4-5,7H2,2-3H3,(H,18,19)/t9-,10-,12-,13-,15-/m1/s1
• InChI Key: CSRJSWYSGFYNOF-ZUJPDMLGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.96%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL2581	P07339	Cathepsin D	80.92%	98.95%

Plants that contains it

• Laggera crispata

Cross-Links

• PubChem: 10515891
• LOTUS: LTS0214085
• wikiData: Q104969515