(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione

Details

• Internal ID: 270351e1-7417-4890-9fca-165ff02500ee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione
• SMILES (Canonical): CC1CC(=O)C2=C3C1=C(C(=O)C(=C3OCC2C)C)O
• SMILES (Isomeric): C[C@H]1CC(=O)C2=C3C1=C(C(=O)C(=C3OC[C@H]2C)C)O
• InChI: InChI=1S/C15H16O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,18H,4-5H2,1-3H3/t6-,7+/m0/s1
• InChI Key: AKDXIPQJXIUTOK-NKWVEPMBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80

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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.93%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.73%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 139072119
• LOTUS: LTS0128020
• wikiData: Q104913569