5-(9,12-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3,6-dihydroxy-2-methoxy-4-methylcyclohex-2-en-1-one

Details

• Internal ID: d1958bac-b27a-498d-b848-81e34ed495d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3,6-dihydroxy-2-methoxy-4-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1C(C(C(=O)C(=C1O)OC)O)CC=C(C)CCC=C(C)CC(C=C(C)CO)O
• SMILES (Isomeric): CC1C(C(C(=O)C(=C1O)OC)O)CC=C(C)CCC=C(C)CC(C=C(C)CO)O
• InChI: InChI=1S/C23H36O6/c1-14(7-6-8-15(2)11-18(25)12-16(3)13-24)9-10-19-17(4)20(26)23(29-5)22(28)21(19)27/h8-9,12,17-19,21,24-27H,6-7,10-11,13H2,1-5H3
• InChI Key: YGOVUEFRDLADKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₆
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.25118886 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.40

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
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.63%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.65%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.40%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.57%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815813
• LOTUS: LTS0085472
• wikiData: Q104201682