Thalmethine
PubChem CID: 266506
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| Compound Synonyms | Thalmethine, eferred name), NSC104944, 3729-83-7, STL566359, AKOS037623722, NSC-104944, 10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1~7,11~.1~13,17~.1~23,27~.0~3,8~.0~21,35~]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol (non-pr |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccC=NCCc6cc%10OcccCCNC6Ccccccc6)OccccC%27)cc6))))))))O)))))))C))))ccc6OC)))OC |
| Heavy Atom Count | 44.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 |
| Inchi Key | XYCPAFFKEUHURW-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thalmethine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(C)=NC, cO, cOC, cOc |
| Compound Name | Thalmethine |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| 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/C36H36N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-26-20-31(40-2)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729