Gentioside
PubChem CID: 15559486
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| Compound Synonyms | Gentioside, CHEBI:168354, 1-hydroxy-7-methoxy-3-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6)c=O)cco6)cccc6O)))OCO[C@@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-hydroxy-7-methoxy-3-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O14 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Inchi Key | DNIDCQUDANKQTL-JFLMTCINSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | gentioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Gentioside |
| Exact Mass | 552.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 552.5 |
| 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/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19-,20+,21-,22+,23+,24-,25?/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC4[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 |
| 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 Barleria Prionitis (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference:ISBN:9788172362300