Javanicin A
PubChem CID: 196797
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| Compound Synonyms | Javanicin A, 126167-88-2, (1S,2S,7R,9R,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione, 18-Norpicras-2-ene-1,16-dione, 11-hydroxy-2,12-dimethoxy-, (11alpha,12beta)-, (1S,2S,7R,9R,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-4-ene-3,11-dione, DTXSID70925438, 1-Hydroxy-2,10-dimethoxy-3,11a,11c-trimethyl-2,3,3a,6a,7,7a,8,11a,11b,11c-decahydrophenanthro[10,1-bc]pyran-5,11(1H,4H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)CC=CC6=O))OC))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,7R,9R,13S,14R,15S,16S,17S)-16-hydroxy-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 | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | PMUBJHMOAGANDY-DQNWMEBPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javanicin a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(OC)C(C)=O, CO, COC |
| Compound Name | Javanicin A |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| 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/C21H30O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,10-12,14,16-18,23H,6,8-9H2,1-5H3/t10-,11-,12+,14-,16-,17+,18-,20+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]([C@H]1OC)O)[C@@]4([C@@H](C3)CC=C(C4=O)OC)C)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