Pleiomutinine
PubChem CID: 137628469
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| Compound Synonyms | Pleiomutinine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC5C6C(CCCC6C36C2CC1CC6C1CCCCC14)C12CCC3CCCC4(CCC51C4)C32 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6[C@]9CCN%13C/C/%17=C/C)))))))CNcc%13cccc6[C@@][C@@]9CC[C@@][C@H]5C))[C@@H]6NCC9))CCC6 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Pleiocarpaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CN5C6C(CCCC6C36C2CC1CN6C1CCCCC14)C12CCN3CCCC4(CCC51C4)C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4S,7S,14R,20R,21S,24E,25S,26S,38S,39R)-24-ethylidene-39-methyl-3,11,22,27-tetrazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H46N4O2 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CN5c6c(cccc6C36C2CC1CN6c1ccccc14)C12CCN3CCCC4(CCC51C4)C32 |
| Inchi Key | NHYWHOQGRJLYBG-XYIXMZRPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pleiomutinine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C |
| Compound Name | Pleiomutinine |
| Exact Mass | 614.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.362 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 614.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34CN5C6=C(C=CC=C6[C@@]37[C@@H]2C[C@@H]1[C@H](N7C8=CC=CC=C48)C(=O)OC)[C@@]91[C@@]52CC[C@@]3([C@H]2C)[C@@H]9N(CCC3)CC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114