Porphyroxine
PubChem CID: 601829
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| Compound Synonyms | Porphyroxine, (6alpha)-2,8beta-Dimethoxy-10,11-[methylenebis(oxy)]rheadan-3-ol, 18104-24-0, 11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol, YLUOVOKBMSLYGX-UHFFFAOYSA-N, TAA10424, 10,14-Dimethoxy-5b,6,7,8,12b,14-hexahydro[1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepin-11-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COCOCcccO)ccc6CCNC%11cc%15cOCOc5cc9)))))))))))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 |
| Inchi Key | YLUOVOKBMSLYGX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | porphyroxine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cC(OC)OC, cO, cOC |
| Compound Name | Porphyroxine |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3 |
| Smiles | COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788185042053