(1S,2S,7S,10R,11R,12R)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

Details

• Internal ID: fe9e71e8-bd56-450d-bd1c-60e90f2a0d79
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1S,2S,7S,10R,11R,12R)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
• SMILES (Canonical): CC=CCCCCCCCC1C2CC3C=CC(C4C3C2C1C=C4)C(=O)O
• SMILES (Isomeric): C/C=C/CCCCCCC[C@H]1[C@@H]2C[C@@H]3C=C[C@@H](C4[C@H]3[C@H]2C1C=C4)C(=O)O
• InChI: InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17+,18?,19?,20-,21-,22-,23-/m0/s1
• InChI Key: KFLDXHQJVVNZHY-QZXZMKDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₂
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.14%	83.82%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.26%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.20%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.70%	97.21%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 163193207
• LOTUS: LTS0227150
• wikiData: Q105140447