CID 5487770
PubChem CID: 5487770
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2[CH]CCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))OC=O)CC=O)O))))))C[CH]C=CC=C6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(C2[CH]CCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H23O14 |
| Scaffold Graph Node Bond Level | O=c1cc(C2[CH]C=CC=C2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | ULRLGMUACGKIGP-VKIKYZBHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6-o-malonoyl-3-o-beta-d-glucopyranosyloxy-4¡¯,5,7-trihydroxyflavone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, OC1=C[CH]CC=C1, c=O, cO, cOC(C)=O, cO[C@@H](C)OC, coc |
| Compound Name | CID 5487770 |
| Exact Mass | 535.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.109 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 535.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H23O14/c25-8-14-18(31)20(33)21(34)24(37-14)35-11-5-12(27)17-13(6-11)36-22(9-1-3-10(26)4-2-9)23(19(17)32)38-16(30)7-15(28)29/h1-6,9,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24-/m1/s1 |
| Smiles | C1=CC(=C[CH]C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC(=O)CC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Ceterach Officinarum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729