[(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-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]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID: 101618825
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[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)))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-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]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O16 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 |
| Inchi Key | OWMQOHYLQGALRH-NZFPOBKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | javanicinoside h |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, C[C@@H](OC)O[C@@H](C)OC, c1cOCO1, cC(=O)OC |
| Compound Name | [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-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]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
| Exact Mass | 722.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 722.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3/t16-,17+,20-,21-,22-,23+,24-,25+,26-,27+,28-,30-,32+,33+,34-,35+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]3([C@H](CC[C@@H](C3=O)O)C[C@@H]4[C@]2([C@H]([C@]1(C)O)C[C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)OC(=O)C6=CC7=C(C=C6)OCO7 |
| 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