Deoxyvobtusine
PubChem CID: 56673596
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| Compound Synonyms | Deoxyvobtusine, methyl (1R,1'S,7'S,11'R,12R,13'R,16S,17S,22R,24'S,25'R)-19'-methoxyspiro(15-oxa-8,19-diazahexacyclo(10.9.1.01,9.02,7.012,16.019,22)docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo(11.10.1.11,4.07,11.017,24.018,23.011,25)pentacosa-18(23),19,21-triene)-10-carboxylate, methyl (1R,1'S,7'S,11'R,12R,13'R,16S,17S,22R,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC34CCCC3C3(CC5CC67CCCC6CCC6CCC8(C9CCCCC9C(C3)C58)C67)CC3CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CCO[C@H]5CCN[C@@H]9[C@@][C@H]%13NC%17)ccOC))cccc96))))))))CC5)))))))))))))))))))))))cccc6 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC34CCOC3C3(CC5CC67CCOC6CCN6CCC8(C9CCCCC9N(C3)C58)C67)CN3CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | methyl (1R,1'S,7'S,11'R,12R,13'R,16S,17S,22R,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H50N4O5 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CC4(CC5CC67CCOC6CCN6CCC8(c9ccccc9N(C4)C58)C67)C4OCCC4(C1)C23 |
| Inchi Key | IWNZQRZTZRLAFI-AYMQSLGUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | deoxyvobtusine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC, cN(C)C, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | Deoxyvobtusine |
| Exact Mass | 702.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.378 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 702.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25-,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@H]3[C@]26CCN7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC |
| 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 Voacanga Foetida (Plant) Rel Props:Reference:ISBN:9780387706375