(1S,2S,7R,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 101599480
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CC[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,7R,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | YTNUXZDLYRIWMT-KPSNQCJISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javanicin h |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(OC)C(C)=O, CO, COC |
| Compound Name | (1S,2S,7R,9R,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O7/c1-19-10(6-7-11(26-4)17(19)24)8-13-20(2)12(9-14(22)28-13)21(3,25)18(27-5)15(23)16(19)20/h7,10,12-13,15-16,18,23,25H,6,8-9H2,1-5H3/t10-,12-,13-,15+,16-,18-,19+,20-,21+/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]4CC(=O)O3)(C)O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461