Columbin
PubChem CID: 188289
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Columbin, 546-97-4, UNII-KKI91P85GE, KKI91P85GE, (1S,2S,3S,5S,8R,11R,12S)-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, COLUMBIN [MI], 4-Hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone, s9167, AKOS037514594, CCG-268135, FC66014, 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-(1alpha,4beta,4aalpha,6abeta,9beta,10abeta,10balpha))-, (1R,4R,4AR,6AR,9S,10AS,10BS)-9-(3-FURANYL)-1,4,4A,5,6,6A,9,10,10A,10B-DECAHYDRO-4-HYDROXY-4A,10A-DIMETHYL-1,4-ETHENO-3H,7H-BENZO(1,2-C:3,4-C')DIPYRAN-3,7-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6[C@@H]C=C[C@@]6O)C=O)O6)))))))C)))))C)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3S,5S,8R,11R,12S)-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 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CC1C1CCC3C(=O)OC(c4ccoc4)CC3C21 |
| Inchi Key | AALLCALQGXXWNA-DURQJQQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | columbin, columbin[(1s,2s,3r,4r,5r,8s,10r,12s)-4-hydroxy-15,16-epoxycleroda-2,12(16),14-trieno-17,12,18,1-biscarbolactone] |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, COC(C)=O, coc |
| Compound Name | Columbin |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t12-,13-,14-,15-,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Mukia Maderaspatana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792; ISBN:9789327275590 - 5. Outgoing r'ship
FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792 - 6. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536