Eremofortin B

Details

• Internal ID: 94f18e6a-dc01-4d8a-815f-cdcc8037492f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
• SMILES (Canonical): CC1C(C2C(O2)C3=CC(=O)C(CC13C)C(=C)C)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@H](C[C@]13C)C(=C)C)O
• InChI: InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9-,12+,13-,14+,15+/m0/s1
• InChI Key: OXZGFGFICRZIFY-DURCKFPESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.70

Synonyms

• D372Y6VN6H
• Eremofortin B
• (1aR)-1abeta,3,3a,4,5,7bbeta-Hexahydro-2alpha-hydroxy-5beta-isopropenyl-3alpha,3aalpha-dimethylnaphth[1,2-b]oxiren-6(2H)-one
• Naphth(1,2-b)oxiren-6(2H)-one, 1a,3,3a,4,5,7b-hexahydro-2-hydroxy-3,3a-dimethyl-5-(1-methylethenyl)-, (1aR,2R,3R,3aR,5S,7bS)-
• Naphth[1,2-b]oxiren-6(2H)-one, 1a,3,3a,4,5,7b-hexahydro-2-hydroxy-3,3a-dimethyl-5-(1-methylethenyl)-, (1aR,2R,3R,3aR,5S,7bS)-
• UNII-D372Y6VN6H
• CHEMBL4167884
• Naphth(1,2-b)oxiren-6(2H)-one, 1a,3,3a,4,7,7b-hexahydro-2-hydroxy-3,3a-dimethyl-5-(1-methylethenyl)-
• HY-126484
• CS-0104864

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	98.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.67%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.00%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	94.68%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.19%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.41%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101316756
• LOTUS: LTS0218902
• wikiData: Q105203068