Columbianetin acetate
PubChem CID: 161409
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| Compound Synonyms | Columbianetin acetate, 23180-65-6, O-Acetylcolumbianetin, (+)-Columbianetin acetate, Acetyl columbianetin, 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate, (8S)-columbianetin acetate, (8S)-O-acetylcolumbianetin, CHEBI:132626, DTXSID90177755, (S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate, 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl acetate, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-(acetyloxy)-1-methylethyl)-8,9-dihydro-, (S)-, (S)-Columbianetin acetate, Libanoridin, 2-((8S)-2-oxo-8,9-dihydrofuro(2,3-h)chromen-8-yl)propan-2-yl acetate, 2-((8S)-2-oxo-8,9-dihydro-2H-furo(2,3-h)(1)benzopyran-8-yl)propan-2-yl acetate, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (S)-, Columbinatin Acetate, Columbianetin acetic acid, HC3XTC3R4W, Columbianetin acetate, (+)-, HY-N0363AR, (8S)-Columbianetin acetic acid, SCHEMBL12247775, HY-N0363A, DTXCID50100246, MSK164215, 8(S)-O-Acetyl-8,9-dihydrooroselol, (+)-Columbianetin acetate (Standard), AKOS015896724, FA65547, AC-34203, AS-82725, DA-72315, CS-0032511, E80579, (8S)-8-[1-(Acetyloxy)-1-methylethyl]-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one, 2-[(8S)-2-OXO-8H,9H-FURO[2,3-H]CHROMEN-8-YL]PROPAN-2-YL ACETATE, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (8S)-, Columbianetin acetate(+)-Columbianetin acetate, 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate, (S)-Columbianetin acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | CC=O)OC[C@H]OccC5)coc=O)ccc6cc%10))))))))))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQTTZQQJJBEAIM-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.375 |
| Logs | -3.249 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.361 |
| Synonyms | o-acetylcolumbianetin |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c=O, cOC, coc |
| Compound Name | Columbianetin acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2858347523809526 |
| Inchi | InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all