Villalstonine
PubChem CID: 5476353
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| Compound Synonyms | Villalstonine, 2723-56-0, NSC 222838, methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate, methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo(23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36)tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate, Villalstonine (9CI), DTXSID801336397, NSC222838, NSC-222838, Q15427939 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC5C(CCC6C7CC(CC65)C5CC6CCCCC6C5C7)CC35C2CC1CC5C1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCCCCN6cccccc6C9CCN%13C/C/%17=CC)))))))CCCO%13)C)OCCC6CCNC6Ccc6nC)cc5cccc6)))))))))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Pleiocarpaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CC5C(OCC6C7CC8C9CCCCC9NC8C(CC65)N7)OC35C2CC1CN5C1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H48N4O4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC5C(OCC6C7Cc8c([nH]c9ccccc89)C(CC65)N7)OC35C2CC1CN5c1ccccc14 |
| Inchi Key | XXNYZYBYNFRERU-TXNBCWFRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | villalstonine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C(C)(C)OC(C)(C)OC, cn(c)C |
| Compound Name | Villalstonine |
| Exact Mass | 660.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.368 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 660.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+ |
| Smiles | C/C=C/1\CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C |
| 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 Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172360481