9,20,25-Trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene
PubChem CID: 101427593
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCNCc6cc%10OccO6)cOC))ccc6C=NCC6)))CccccOcccC%22)ccc6OC)))))))))cc6)))))))))))))))))))C |
| Heavy Atom Count | 44.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,20,25-trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H34N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 |
| Inchi Key | NFJBFDIGRHLZNO-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | menisarine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(C)=NC, cOC, cOc |
| Compound Name | 9,20,25-Trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene |
| Exact Mass | 590.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H34N2O6/c1-38-14-12-23-19-30(41-4)34-36-32(23)26(38)16-21-7-10-27(39-2)28(17-21)42-24-8-5-20(6-9-24)15-25-31-22(11-13-37-25)18-29(40-3)33(44-36)35(31)43-34/h5-10,17-19,26H,11-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NCCC8=CC(=C(O4)C(=C87)O3)OC)C=C6)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788185042053