Tanzawaic acid P

Details

• Internal ID: e05c4b92-0963-42af-b898-a023319f7d02
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-5-[(1R,2R,3S,4S,4aS,6R,8R,8aR)-4-chloro-3,6-dihydroxy-2,6,8-trimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]penta-2,4-dienoic acid
• SMILES (Canonical): CC1CC(CC2C1C(C(C(C2Cl)O)C)C=CC=CC(=O)O)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@@](C[C@H]2[C@H]1[C@H]([C@H]([C@@H]([C@H]2Cl)O)C)/C=C/C=C/C(=O)O)(C)O
• InChI: InChI=1S/C18H27ClO4/c1-10-8-18(3,23)9-13-15(10)12(6-4-5-7-14(20)21)11(2)17(22)16(13)19/h4-7,10-13,15-17,22-23H,8-9H2,1-3H3,(H,20,21)/b6-4+,7-5+/t10-,11-,12+,13+,15-,16+,17+,18-/m1/s1
• InChI Key: LQERRSZNVUJFFC-GKRHHQKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇ClO₄
• Molecular Weight: 342.90 g/mol
• Exact Mass: 342.1597870 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.20%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.40%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.99%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584666
• LOTUS: LTS0121859
• wikiData: Q77373620