2-Northalmine
PubChem CID: 180979
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| Compound Synonyms | 2-Northalmine, (-)-2-Northalmine, 101488-79-3, DTXSID60143947, Thalman-6'-ol, 6,7',12-trimethoxy-2'-methyl-, (12S,25S)-5,20,31-trimethoxy-11-methyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol, (12S,25S)-5,20,31-trimethoxy-11-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol, DTXCID2066438 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10O))OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))C |
| Heavy Atom Count | 44.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,25S)-5,20,31-trimethoxy-11-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3 |
| Inchi Key | NHMYHHBUVRHDCG-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)2-northalmine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC, cOc |
| Compound Name | 2-Northalmine |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| 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/C36H38N2O6/c1-38-14-12-25-27-20-34(42-4)35(39)36(25)44-33-19-26-23(18-31(33)41-3)11-13-37-28(26)15-22-7-10-30(40-2)32(17-22)43-24-8-5-21(6-9-24)16-29(27)38/h5-10,17-20,28-29,37,39H,11-16H2,1-4H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)O |
| 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 Thalictrum Cultratum (Plant) Rel Props:Reference:ISBN:9788185042138