Roxburghine
PubChem CID: 324225
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Roxburghine, Roxburghin, Roxburghine D, Roxburghin D, ROXBURGHINE A, DTXSID00314816, 27773-32-6, 30908-03-3, Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-, methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate, methyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate, ROXBURGHINEA, ROXBURGHINE C, DTXCID40265939, NSC288729, NSC-288729, Bisindolo(2',3':3,4)pyrido(2,1-a:2',1'-g)(2,7)naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, (5bR-(5balpha,6abeta,16bbeta,16calpha))-, Methyl 16b-methyl-5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydrodiindolo[2',3':3,4]pyrido[2,1-a:2,1-g][2,7]naphthyridine-7-carboxylate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC5CCC6C7CCCCC7CC6C5C4CC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CNCCccC6CC%10CCNC6)CCcc6[nH]cc5cccc6))))))))))))))))C))[nH]cc5cccc6 |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3C(CCN4CCC5C6CCCCC6NC5C34)CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H32N4O2 |
| Scaffold Graph Node Bond Level | C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12 |
| Inchi Key | SHKMVIVFLHPOSB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | roxburghin, roxburghine d |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=CN(C)C, c[nH]c |
| Compound Name | Roxburghine |
| Exact Mass | 492.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.253 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 492.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3 |
| Smiles | CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Reference:ISBN:9788185042084