Dalpatin
PubChem CID: 44257252
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| Compound Synonyms | Dalpatin, Dalpatein 7-O-glucoside, LMPK12050121 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@@H]Occcoccc=O)c6cc%10OC))))))cccOCOc5cc9OC))))))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,4S,5S)-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 | C24H24O12 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | SSMIVTVDYTUWPJ-HSQINTTRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dalpatin |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Dalpatin |
| Exact Mass | 504.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H24O12/c1-30-13-5-17-16(33-9-34-17)3-10(13)12-8-32-14-6-18(15(31-2)4-11(14)20(12)26)35-24-23(29)22(28)21(27)19(7-25)36-24/h3-6,8,19,21-25,27-29H,7,9H2,1-2H3/t19?,21-,22+,23?,24-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)OCO2 |
| 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:9788172360481; ISBN:9788185042053