Auriculin
PubChem CID: 5491651
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| Compound Synonyms | Auriculin, Auriculin (ketone), 30431-68-6, Auriculatin 4'-methyl ether, DTXSID00184516, 5-hydroxy-7-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one, 5-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-10-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b, alpha ANP, 5-hydroxy-7-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one, SCHEMBL669210, DTXCID40107007, LMPK12050316 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6)O))ccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | VQGWUEFARIAFPF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | auriculin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Auriculin |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)OC)O)O)C=CC(O2)(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Extensa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145; ISBN:9788187748090