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

Details

• Internal ID: decf8b1d-9d78-49c0-8127-b2a060b81ba8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E)-5-[(1R,4aR,7R,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC1=CCC2C(CC(CC2(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)(C[C@@H](CC2(C)C)O)C
• InChI: InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-16-14(2)7-9-17-19(3,4)11-15(21)12-20(16,17)5/h7,10,15-17,21H,6,8-9,11-12H2,1-5H3,(H,22,23)/b13-10+/t15-,16-,17-,20-/m1/s1
• InChI Key: NTNFYYGHKNLKIO-ZAERSSSSSA-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.81%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	86.33%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.92%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.47%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.87%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.20%	94.62%

Plants that contains it

• Dodonaea microzyga

Cross-Links

• PubChem: 163065504
• LOTUS: LTS0090371
• wikiData: Q105185538