Myriconol
PubChem CID: 44257402
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| Compound Synonyms | Myriconol, LMPK12060017 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | C=CC/C=C/cccccc6O)))OCCC6=O))cccOC))ccc6OC%10))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-2,3-dimethoxy-10-[(1E)-penta-1,4-dienyl]-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2COc3ccccc3C12 |
| Inchi Key | IWBCQVBHUFYGAK-VOTSOKGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | myriconol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c/C=C/C, cC(C)=O, cO, cOC |
| Compound Name | Myriconol |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O6/c1-4-5-6-7-13-8-15-18(10-16(13)24)29-21-12-28-17-11-20(27-3)19(26-2)9-14(17)22(21)23(15)25/h4,6-11,21-22,24H,1,5,12H2,2-3H3/b7-6+ |
| Smiles | COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C(C(=C4)O)/C=C/CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788172363130