(1S,2S,7R,9R,11S,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
PubChem CID: 102060703
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C)C(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)C=CC6=O))OC)))C)))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(O)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,7R,9R,11S,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O11 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC(OC4CCCCO4)CC4C=CC(=O)C(C12)C43 |
| Inchi Key | WKBZETPLWPOXJH-HDPANMDRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | javanicinoside c |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CO, COC(C(C)=O)=C(C)C, C[C@@H](OC)O[C@@H](C)OC |
| Compound Name | (1S,2S,7R,9R,11S,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Exact Mass | 538.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H38O11/c1-11-13-9-17(38-25-20(31)19(30)18(29)15(10-28)36-25)37-16-8-12-6-7-14(34-4)24(33)26(12,2)23(27(13,16)3)21(32)22(11)35-5/h7,12-13,15-20,23,25,28-31H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19+,20-,23-,25+,26+,27-/m1/s1 |
| Smiles | CC1=C(C(=O)[C@@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@H]1C[C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461