(E)-5-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: fd157867-3f06-45b8-9b4d-24bd1e7b7a25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E)-5-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC1=CCC2C(C(CCC2(C1CCC(=CC(=O)O)C)C)O)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@]([C@H]1CC/C(=C/C(=O)O)/C)(CC[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h7,12,15-17,21H,6,8-11H2,1-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20-/m0/s1
• InChI Key: KFWGTOAALSCZHD-PFOUIQEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.50

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
CHEMBL221	P23219	Cyclooxygenase-1	93.75%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.23%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.40%	94.62%

Plants that contains it

• Ericameria nauseosa var. nauseosa

Cross-Links

• PubChem: 162969785
• LOTUS: LTS0046175
• wikiData: Q105140583