(2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

Details

• Internal ID: 246daf08-d1a2-403d-9138-f5869a3d17c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
• SMILES (Canonical): CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O
• SMILES (Isomeric): CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C(=O)O
• InChI: InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14-
• InChI Key: IKUIJYZNRMQNBM-FWXQPYBBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₄
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.26135963 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 6.60

Synonyms

• SCHEMBL7879221
• BDBM50267967

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.24%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.35%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.71%	99.23%

Plants that contains it

• Iryanthera juruensis
• Lycopus lucidus
• Roldana barba-johannis

Cross-Links

• PubChem: 9802458
• NPASS: NPC134693
• LOTUS: LTS0170513
• wikiData: Q105114947