21,22-Bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid

Details

• Internal ID: 47c2849d-67b5-46f6-b8e3-b259bf6a155e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 3-[2-[2-[6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid
• SMILES (Canonical): CC1=CCC(C(C1CCC2C(=C)CCC(C2(C)CCC(=O)O)C(=C)C)(C)CCC(=O)O)C(=C)C
• SMILES (Isomeric): CC1=CCC(C(C1CCC2C(=C)CCC(C2(C)CCC(=O)O)C(=C)C)(C)CCC(=O)O)C(=C)C
• InChI: InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)
• InChI Key: SYTWWAZKYVYTTQ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 7.30

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
CHEMBL4040	P28482	MAP kinase ERK2	98.64%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.09%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.87%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.97%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15560072
• LOTUS: LTS0101357
• wikiData: Q105263791