Rothindin
PubChem CID: 3085261
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| Compound Synonyms | Rothindin, 63347-43-3, 7-beta-D-Glucosyloxy-psi-baptigenine, 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, PSEUDOBAPTIGENIN-7-GLUCOSIDE, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(beta-D-glucopyranosyloxy)-, 3-(1,3-benzodioxol-5-yl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, CHEMBL4765046, DTXSID50979479, CHEBI:169282, AKOS040753817, FR65326, 3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside |
|---|---|
| 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 | CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6)OCO5)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | GWACEFYEIOPAJV-MIUGBVLSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | rothindin |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, c=O, cO[C@@H](C)OC, coc |
| Compound Name | Rothindin |
| Exact Mass | 444.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.4 |
| 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/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Rothia Indica (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042114