1,3,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 14539320
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)occc6=O))cOC))ccc6)OC |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,3,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O15 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 |
| Inchi Key | OGLPIRORSJERDB-LEUKHICBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | ellipticoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 1,3,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H32O15/c1-35-10-4-13(37-3)18-14(5-10)40-15-6-11(36-2)7-16(19(15)22(18)31)41-27-25(34)23(32)21(30)17(42-27)9-39-26-24(33)20(29)12(28)8-38-26/h4-7,12,17,20-21,23-30,32-34H,8-9H2,1-3H3/t12-,17-,20+,21-,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Halenia Elliptica (Plant) Rel Props:Reference:ISBN:9788185042145