CID 44257219
PubChem CID: 44257219
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| Compound Synonyms | LMPK12050018 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6))ccoccc6=O))cccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))[C@H][C@@H]C6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Inchi Key | ZSCRYAYQFLBRDF-YLRASRHPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | formononetin 7-o-rutinoside, formononetin-7-o-rutinoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | CID 44257219 |
| Exact Mass | 576.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12?,19?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084