CID 44258438
PubChem CID: 44258438
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| Compound Synonyms | Pectolinarigenin 7-rhamnoside, LMPK12111124 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | WKCLNKNXMSVMEW-CVQWCXGPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pectolinarigenin 7-rhamnoside, pectolinarigenin and its 7-rhamnoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | CID 44258438 |
| Exact Mass | 460.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 460.4 |
| 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/C23H24O10/c1-10-18(25)20(27)21(28)23(31-10)33-16-9-15-17(19(26)22(16)30-3)13(24)8-14(32-15)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23,25-28H,1-3H3/t10?,18-,20-,21?,23-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)OC)O)O)O |
| 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 Kickxia Subsessilis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Nanorrhinum Ramosissimum (Plant) Rel Props:Reference:ISBN:9788172362461