9-(Beta-D-GLUCOPYRANOSYLOXY)-11-HYDROXY-2-METHOXY-12H-BENZO[A]XANTHEN-12-ONE
PubChem CID: 101286254
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| Compound Synonyms | 58933-26-9, DB-369730, 9-(Beta-D-GLUCOPYRANOSYLOXY)-11-HYDROXY-2-METHOXY-12H-BENZO[A]XANTHEN-12-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccOC))ccc6cc%10)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC2CCC3CCCCC3C21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 11-hydroxy-2-methoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[a]xanthen-12-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O10 |
| Scaffold Graph Node Bond Level | O=c1c2ccc(OC3CCCCO3)cc2oc2ccc3ccccc3c12 |
| Inchi Key | MNMKDPGRWWQDGI-CKGMVJMISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dillanoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 9-(Beta-D-GLUCOPYRANOSYLOXY)-11-HYDROXY-2-METHOXY-12H-BENZO[A]XANTHEN-12-ONE |
| Exact Mass | 470.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3/t17-,20-,22+,23-,24-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C=CC3=C2C(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084