(1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylic acid
PubChem CID: 91895309
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| Compound Synonyms | 20086-07-1, HY-N3764, FS-9526, 4H-3a,6-Methanofuro[2,3-d][2]benzoxepin-7-carboxylic acid, 2-(3-furanyl)decahydro-9-hydroxy-10b-methyl-4-oxo-, [2R-(2,3a,6,6a,7,9,10a,10b)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC13CC(C1CCCC1)CC3C1CCCCC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@H]C[C@@H]C=O)O))[C@@H][C@@H]C6)[C@]C)C[C@@H]O[C@@]5C[C@@H]9OC5=O)))))))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OC2CC13OC(C1CCOC1)CC3C1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O7 |
| Scaffold Graph Node Bond Level | O=C1OC2CC13OC(c1ccoc1)CC3C1CCCCC21 |
| Inchi Key | UYALWPKCIMKALF-YHPVUIEZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | diosbulbin c, diosbulbin-c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC, COC(C)=O, coc |
| Compound Name | (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylic acid |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| 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/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1 |
| Smiles | C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)O)O)OC3=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