[(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-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: 101618824
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H][C@H]C)[C@@H]C[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC))))))))C |
| Heavy Atom Count | 49.0 |
| 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 | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-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 | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H48O14 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 |
| Inchi Key | BXZDDBWHOJGPNH-VTENNHFZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | javanicinoside g |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC, C[C@@H](OC)O[C@@H](C)OC, c1cOCO1, cC(=O)OC |
| Compound Name | [(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-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 | 692.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 692.7 |
| 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/C35H48O14/c1-15-18-12-24(48-33-27(39)26(38)25(37)22(13-36)46-33)47-23-11-17-7-9-20(42-4)31(40)34(17,2)30(35(18,23)3)29(28(15)43-5)49-32(41)16-6-8-19-21(10-16)45-14-44-19/h6,8,10,15,17-18,20,22-30,33,36-39H,7,9,11-14H2,1-5H3/t15-,17-,18+,20+,22-,23-,24+,25-,26+,27-,28+,29-,30-,33+,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H](O[C@H]3[C@@]2([C@H]([C@@H]([C@H]1OC)OC(=O)C4=CC5=C(C=C4)OCO5)[C@@]6([C@@H](C3)CC[C@@H](C6=O)OC)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| 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