2-(2-Hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
PubChem CID: 604512
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| Compound Synonyms | 13710-70-8, (+/-)-Marmesin, 2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, ( inverted exclamation markA)-Marmesin, 2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one,2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-Marmesin, (S)-Marmesin, CHEBI:49080, Oprea1_172287, Oprea1_468691, SCHEMBL546574, 2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one #, CHEMBL4128429, HY-N2176A, FWYSBEAFFPBAQU-UHFFFAOYSA-N, GLXC-10682, HMS1672K17, STK396315, AKOS000546749, AKOS022062475, FS-7925, DA-48599, CS-0068783, AE-641/32251050, AG-667/03555023, Q27121470, 2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one, 2-(1-Hydroxy-1-methylethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7h-furo[3,2-g][1]benzopyran-7-one, InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H |
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| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Constituent of Angelica subspecies Nodakenetin is found in wild celery. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWYSBEAFFPBAQU-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.852 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.71 |
| Synonyms | (-)-Marmesin, (R)-Marmesin, Nodakenetin, Nodakenitin, Prangeferol, (+)-Marmesin, (S)-Marmesin, S-(+)-Marmesin |
| Compound Name | 2-(2-Hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.8505355111111108 |
| Inchi | InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Psoralens |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients