(4S)-4,5,5,15,15-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-one

Details

• Internal ID: 71792b9c-ad6c-4158-991d-ded70be62fd2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: (4S)-4,5,5,15,15-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-one
• SMILES (Canonical): CC1C(C2=C(O1)C3=C(C4=C2OC(=O)C=C4)OC(C=C3)(C)C)(C)C
• SMILES (Isomeric): C[C@H]1C(C2=C(O1)C3=C(C4=C2OC(=O)C=C4)OC(C=C3)(C)C)(C)C
• InChI: InChI=1S/C19H20O4/c1-10-19(4,5)14-16(21-10)12-8-9-18(2,3)23-15(12)11-6-7-13(20)22-17(11)14/h6-10H,1-5H3/t10-/m0/s1
• InChI Key: AOIFNIMKVOPLGP-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.10

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	93.41%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.85%	95.71%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 162862706
• LOTUS: LTS0081846
• wikiData: Q104915686