(2E,4E)-5-[(1R,2S,3S,4R,4aS,8aR)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienal

Details

• Internal ID: e6b548f3-3239-4a8e-8f50-8e8ddc8bb0e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2E,4E)-5-[(1R,2S,3S,4R,4aS,8aR)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienal
• SMILES (Canonical): CC(=CC=O)C=CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C
• SMILES (Isomeric): C/C(=C\C=O)/C=C/[C@@H]1[C@@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C
• InChI: InChI=1S/C20H32O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,12,14-17,22-24H,6,10-11H2,1-5H3/b8-7+,13-9+/t14-,15-,16+,17+,19+,20+/m1/s1
• InChI Key: XWVGZNYHKHGOKZ-SRCHRNNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.10

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	94.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.05%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.19%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	81.62%	95.92%

Plants that contains it

• Stevia rebaudiana

Cross-Links

• PubChem: 163091568
• LOTUS: LTS0085323
• wikiData: Q105343796