Isocolumbin
PubChem CID: 226036
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| Compound Synonyms | Columbin, ISOCOLUMBIN, 471-54-5, 5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione, 857221-67-1, 546-97-4, CID 24721165, AALLCALQGXXWNA-UHFFFAOYSA-N, BCP33582, NSC16037, NSC-16037, C.A.S. 471,545, 1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c']dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, [1R-(1.alpha.,4.beta.,4a.alpha.,6a.beta.,9.beta.,10a.beta.,10b.alpha.)]-, 1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c']dipyran-3,7-dione, 9-(3-furanyl)decahydro-4-hydroxy-4a,10a-dimethyl-, [1R-(1.alpha.,4.beta.,4a.alpha.,6a.beta.,9.beta.,10a.beta.,10b.alpha.)]-, 17,18-Dinor-8.beta.H,9.beta.H,10.alpha.-labda-2,13(16),14-triene-19,20-dioic acid, 15,16-epoxy-1.beta.,4,12-trihydroxy-5,9-dimethyl-, 19,1:20,12-dilactone, 5-(FURAN-3-YL)-12-HYDROXY-3,11-DIMETHYL-6,14-DIOXATETRACYCLO[10.2.2.0(2),(1)(1).0(3),?]HEXADEC-15-ENE-7,13-DIONE |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from Dioscoreophyllum cumminsii (serendipity berry). Isocolumbin is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob | 1.0 |
| Class | Naphthopyrans |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AALLCALQGXXWNA-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.077 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.92 |
| Synonyms | Columbin, Isocolumbin, 4-Hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone |
| Compound Name | Isocolumbin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.4991256923076928 |
| Inchi | InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3 |
| Smiles | CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Naphthopyrans |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients