(E)-5-[(1R,4aS,5S,6R,7S,8aS)-6,7-diacetyloxy-5-formyl-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 0d47517a-b603-4364-a9d6-10743ce078f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E)-5-[(1R,4aS,5S,6R,7S,8aS)-6,7-diacetyloxy-5-formyl-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC1=CCC2C(C1CCC(=CC(=O)O)C)(CC(C(C2(C)C=O)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@]([C@@H]1CC/C(=C/C(=O)O)/C)(C[C@@H]([C@@H]([C@@]2(C)C=O)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C24H34O7/c1-14(11-21(28)29)7-9-18-15(2)8-10-20-23(18,5)12-19(30-16(3)26)22(31-17(4)27)24(20,6)13-25/h8,11,13,18-20,22H,7,9-10,12H2,1-6H3,(H,28,29)/b14-11+/t18-,19+,20+,22+,23+,24+/m1/s1
• InChI Key: NLOQBKUWIGRNBG-GEKMCJAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.30

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	96.19%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.30%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.15%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.17%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.30%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.37%	95.89%

Plants that contains it

• Relhania fruticosa

Cross-Links

• PubChem: 101589300
• LOTUS: LTS0124303
• wikiData: Q105181482