(1S)-9-hydroxy-20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-13-one
PubChem CID: 102147588
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC(CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC1C65)CC43)C2 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC=O)C%22=NCC%26)))))ccc6O))))))))cc6))))))))C |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | OC1C2CCCC(C2)OC2CCC(CC2)CC2NCCC3CCC(CC32)OC2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-9-hydroxy-20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H34N2O7 |
| Scaffold Graph Node Bond Level | O=C1C2=NCCc3cccc(c32)Oc2ccc3c(c2)C(Cc2ccc(cc2)Oc2cccc1c2)NCC3 |
| Inchi Key | NMZLBZOINLRLRN-SANMLTNESA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cheratamine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(=O)C(c)=NC, cO, cOC, cOc |
| Compound Name | (1S)-9-hydroxy-20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-13-one |
| Exact Mass | 606.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.7 |
| 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/C36H34N2O7/c1-38-14-12-21-16-29(41-2)30-19-25(21)26(38)15-20-5-8-24(9-6-20)44-28-18-23(7-10-27(28)39)34(40)33-32-22(11-13-37-33)17-31(42-3)35(43-4)36(32)45-30/h5-10,16-19,26,39H,11-15H2,1-4H3/t26-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C(=O)C6=NCCC7=CC(=C(C(=C76)O3)OC)OC)O)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 Laurifolius (Plant) Rel Props:Reference:ISBN:9788185042114