Roxburghine B
PubChem CID: 442115
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| Compound Synonyms | Roxburghine B, 27932-46-3, methyl (1S,2R,17S,19R)-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, C09237, CHEBI:8903, DTXSID00331740, Q27108178 |
|---|---|
| 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=CNCCcc[C@]6[C@H][C@@H]%10C[C@H]NC6)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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2R,17S,19R)-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 |
| Prediction Hob | 0.0 |
| 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 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHKMVIVFLHPOSB-TVRWTGHXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3870967741935484 |
| Logs | -5.697 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.926 |
| Synonyms | roxburghine b |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=CN(C)C, c[nH]c |
| Compound Name | Roxburghine B |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.881662600000003 |
| 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/t22-,24-,27-,31-/m1/s1 |
| Smiles | C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58 |
| Nring | 8.0 |
| 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 Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all