(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-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]heptadec-4-en-3-one
PubChem CID: 101618822
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(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@]C)O)[C@@H][C@H]6O))OC)))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-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]heptadec-4-en-3-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O12 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 |
| Inchi Key | PEGCXGNQYFJZJU-ARGVZPBWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | javanicinoside d |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CO, COC, C[C@@H](OC)O[C@@H](C)OC |
| Compound Name | (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-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]heptadec-4-en-3-one |
| Exact Mass | 558.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 558.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3/t11-,13-,14-,15-,16+,17-,18+,19-,20+,21-,23-,24+,25+,26-,27+/m1/s1 |
| Smiles | C[C@@]12[C@H](CC=C(C1=O)OC)C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)C |
| 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