Cedrin
PubChem CID: 21721881
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| Compound Synonyms | Cedrin, 75513-81-4, (2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one, HY-N3562, AKOS040761477, FS-9408, CS-0023846, (2R,3R)-3,5,7-TRIHYDROXY-6-METHYL-2-(3,4,5-TRIHYDROXYPHENYL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | O[C@@H][C@H]OccC6=O))cO)ccc6)O))C))))))cccO)ccc6)O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O8 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | NZRLODDQFPZTPM-JKSUJKDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cedrin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Cedrin |
| Exact Mass | 334.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 334.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1 |
| Smiles | CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)O)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114