Thamnosmin

Details

• Internal ID: 08d7b570-e377-4e03-90ab-ea6e65d31a06
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-6-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
• SMILES (Canonical): CC(=C)C1C(O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC
• SMILES (Isomeric): CC(=C)[C@H]1[C@@H](O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC
• InChI: InChI=1S/C15H14O4/c1-8(2)14-15(19-14)10-6-9-4-5-13(16)18-11(9)7-12(10)17-3/h4-7,14-15H,1H2,2-3H3/t14-,15-/m0/s1
• InChI Key: OWHKEKWVODZGMR-GJZGRUSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.60

Synonyms

• 23631-16-5
• 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-(1-methylethenyl)oxiranyl)-, trans-
• 2H-1-Benzopyran-2-one, 7-methoxy-6-[3-(1-methylethenyl)oxiranyl]-, trans-
• DTXSID20946451
• OWHKEKWVODZGMR-GJZGRUSLSA-N
• 6-(3-Isopropenyl-2-oxiranyl)-7-methoxy-2H-chromen-2-one #
• Coumarin, 6-(1,2-epoxy-3-methyl-3-butenyl)-7-methoxy-, trans-
• 7-Methoxy-6-[3-(prop-1-en-2-yl)oxiran-2-yl]-2H-1-benzopyran-2-one

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	98.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.22%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.03%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.65%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.14%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.88%	91.49%

Plants that contains it

• Thamnosma texana

Cross-Links

• PubChem: 90218
• LOTUS: LTS0085773
• wikiData: Q82924049