Desoxycabufiline
PubChem CID: 134716658
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| Compound Synonyms | Desoxycabufiline, CHEBI:141896 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCC(C2CCC3C(C2)CC25CCC6CC32CCC5CC6C)CC14 |
| Np Classifier Class | Aspidosperma type, Corynanthe type |
| Deep Smiles | COcccccc6cccccc6OC))))N[C@@H][C@@]5CCNC6C[C@H][C@@H]8C=O)OC))))/C=CC))/C6))))))))))C))))))))NC[C@@]5CCN5C/C=CC))/[C@@H][C@H]8C=O)OC))))CC%10))))))))))C |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCC(C2CCC3C(C2)NC25CCC6CC32CCN5CC6C)CC14 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,12R,13Z,18R)-13-ethylidene-5-[(1R,9R,12R,13E,18S)-13-ethylidene-5-methoxy-18-methoxycarbonyl-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-trien-4-yl]-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H54N4O6 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3Nc1ccc(-c2ccc3c(c2)NC25CCC6CC32CCN5CC6=C)cc14 |
| Inchi Key | CVXODHBTCATAHB-VGGVLDFZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | desoxycabufiline |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, CN(C)C, COC(C)=O, cN(C)C, cN(C)C(C)(C)N(C)C, cOC |
| Compound Name | Desoxycabufiline |
| Exact Mass | 734.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.404 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 734.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27-,34?,37+,38-,39-,42-,43-,44?/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C(=C5)C6=CC7=C(C=C6OC)N([C@@H]8[C@@]79CCN1C8C[C@H]([C@@H]9C(=O)OC)/C(=C\C)/C1)C)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075