CID 44259755
PubChem CID: 44259755
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| Compound Synonyms | Pendulin, LMPK12112842 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]Occcccc6))cocccOC))ccc6c=O)c%10OC)))))O))OC)))))))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-hydroxy-3,6,7-trimethoxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Inchi Key | ASCBRLGHWVZBMG-UUXPKHDWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pendulin, pendulin (3-hydroxy-2,4,6,7,8-pentamethoxyphenanthrene) |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | CID 44259755 |
| Exact Mass | 506.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H26O12/c1-31-13-8-12-15(17(27)22(13)32-2)18(28)23(33-3)21(35-12)10-4-6-11(7-5-10)34-24-20(30)19(29)16(26)14(9-25)36-24/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14?,16-,19?,20?,24-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Hirsutus (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145