12-Hydroxy-2,6,10,16-tetramethyl-9,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione

Details

• Internal ID: e2849b18-340c-4414-90b6-aef50f445cd2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 12-hydroxy-2,6,10,16-tetramethyl-9,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
• SMILES (Canonical): CC1C2C(C3C(C1C(=O)O2)(C(=O)C=C4C3(OC(=O)C=C4C)C)C)O
• SMILES (Isomeric): CC1C2C(C3C(C1C(=O)O2)(C(=O)C=C4C3(OC(=O)C=C4C)C)C)O
• InChI: InChI=1S/C18H20O6/c1-7-5-11(20)24-18(4)9(7)6-10(19)17(3)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3
• InChI Key: QKHWJWPXNHNLGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 0.20

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	94.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.53%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 85114347
• LOTUS: LTS0166752
• wikiData: Q105223123