Javanicin D
PubChem CID: 196798
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| Compound Synonyms | Javanicin D, 126167-89-3, [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-11-methoxy-2,14,17-trimethyl-3-oxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate, 18-Norpicrasan-1-one, 2,12-bis(acetyloxy)-11-((1,3-benzodioxol-5-ylcarbonyl)oxy)-13-hydroxy-16-methoxy-, (2alpha,11alpha,12beta,16beta)-, ((1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-11-methoxy-2,14,17-trimethyl-3-oxo-10-oxatetracyclo(7.7.1.02,7.013,17)heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate, DTXSID30925439, 2,10-Bis(acetyloxy)-3-hydroxy-5-methoxy-3,11a,11c-trimethyl-11-oxohexadecahydrophenanthro[10,1-bc]pyran-1-yl 2H-1,3-benzodioxole-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCCC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))OC=O)C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OCCC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-11-methoxy-2,14,17-trimethyl-3-oxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O12 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CCOC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 |
| Inchi Key | AXKONZQQIZYBRP-UFYCQJCNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | javanicin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, CO[C@H](C)OC, c1cOCO1, cC(=O)OC |
| Compound Name | Javanicin D |
| Exact Mass | 616.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 616.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H40O12/c1-15(33)41-20-10-8-18-12-23-31(4)22(13-24(38-6)43-23)32(5,37)28(42-16(2)34)25(26(31)30(18,3)27(20)35)44-29(36)17-7-9-19-21(11-17)40-14-39-19/h7,9,11,18,20,22-26,28,37H,8,10,12-14H2,1-6H3/t18-,20+,22-,23-,24+,25+,26-,28-,30+,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](C[C@H](O3)OC)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)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