4H,7H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,7-dione, 9-(3-furanyl)dodecahydro-2-hydroxy-10a-methyl-, [2R-(2,3a,5a,6a,9,10a,10b,10c)]-
PubChem CID: 21723242
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| Compound Synonyms | FS-8947, 4H,7H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,7-dione, 9-(3-furanyl)dodecahydro-2-hydroxy-10a-methyl-, [2R-(2,3a,5a,6a,9,10a,10b,10c)]-, NSC 310635 |
|---|---|
| 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 | CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@H]C[C@H]C=O)O[C@@H][C@H]5[C@@H]C9)[C@]C)C[C@H]OC=O)[C@H]6C%10))))cccoc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13 |
| Inchi Key | GFUMUSWDMNZQDZ-HXKCJTCDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | diosbulbin g, diosbulbin-g |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, coc |
| Compound Name | 4H,7H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,7-dione, 9-(3-furanyl)dodecahydro-2-hydroxy-10a-methyl-, [2R-(2,3a,5a,6a,9,10a,10b,10c)]-, NSC 310635 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3/t10-,11+,12+,13+,14-,15-,16+,19-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1C[C@H]3[C@H]4[C@H]2C[C@H](C[C@H]4C(=O)O3)O)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 Dioscorea Bulbifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279