caulerpal A

Details

• Internal ID: cc71ba93-8e9b-427e-8ea4-e91be5faff29
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [(2S,3S)-7-formyl-3-hydroxy-3-methyl-4-(2-methylprop-1-enyl)-1,2-dihydroinden-2-yl] acetate
• SMILES (Canonical): CC(=CC1=C2C(=C(C=C1)C=O)CC(C2(C)O)OC(=O)C)C
• SMILES (Isomeric): CC(=CC1=C2C(=C(C=C1)C=O)C[C@@H]([C@@]2(C)O)OC(=O)C)C
• InChI: InChI=1S/C17H20O4/c1-10(2)7-12-5-6-13(9-18)14-8-15(21-11(3)19)17(4,20)16(12)14/h5-7,9,15,20H,8H2,1-4H3/t15-,17+/m0/s1
• InChI Key: LDAQYRWFMSRIAZ-DOTOQJQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30

Synonyms

• CHEMBL209885

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	97.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	92.35%	91.19%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.82%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.54%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11983296
• LOTUS: LTS0079221
• wikiData: Q105150125