Flemichin E
PubChem CID: 42608043
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| Compound Synonyms | Flemichin E, LMPK12140512 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCCC3C2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCCO)COc6cc%10O)))))C)C)))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCCCC3C2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)CCCO3)Oc2cc3c(cc21)C=CCO3 |
| Inchi Key | KUXXTDJGIYMELO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | flemichin e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Flemichin E |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H34O7/c1-15(2)7-8-18-27-17(9-10-29(3,4)37-27)26(34)25-21(32)14-23(35-28(18)25)19-11-16-12-24(33)30(5,6)36-22(16)13-20(19)31/h7,9-11,13,23-24,31,33-34H,8,12,14H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C5C(=C4)CC(C(O5)(C)C)O)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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042114