(5R,6S,7R)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol

Details

• Internal ID: 91fa8c79-e859-47e5-9627-db14b398a3f0
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5R,6S,7R)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5,6-diol
• SMILES (Canonical): CC1=CC2=C3C(=C1)OC=C3C(C(C2C(C)C)O)O
• SMILES (Isomeric): CC1=CC2=C3C(=C1)OC=C3[C@H]([C@H]([C@@H]2C(C)C)O)O
• InChI: InChI=1S/C15H18O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-7,12,14-17H,1-3H3/t12-,14-,15+/m1/s1
• InChI Key: MINGOCHWARMETQ-YUELXQCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 2.40

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	92.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.31%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.71%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.73%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.97%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 163053215
• LOTUS: LTS0209300
• wikiData: Q105165101