Roseadine
PubChem CID: 44559285
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| Compound Synonyms | Roseadine, NSC 304424, Aspidospermidine-3-carboxylic acid, 4-(acetyloxyl)-6,7-didehydro-15-(2-(12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino(5,4-b)indol-5-yl)-1-(methoxycarbonyl)ethenyl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,15(3R,5R,6R,12R),19alpha)-, methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-((Z)-1-((1S,15R,16R)-16-ethyl-16-hydroxy-3,13-diazatetracyclo(11.2.2.02,10.04,9)heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,13-tetraene-10-carboxylate, methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(Z)-1-[(1S,15R,16R)-16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl]-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate, CHEMBL505476 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCC(CCC21)CC3CCC1CCC2CC3CCC4CCCC5CCC3(C2C1)C45 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids), Iboga type |
| Deep Smiles | COC=O)/C=C[C@H]CNCCcc[C@H]8[C@]C8)O)CC))))[nH]cc5cccc6)))))))))))))))/cccccc6OC))))NC[C@]5CCNC5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CCN(CCC21)CC3CCC1CCC2NC3CCC4CCCN5CCC3(C2C1)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(Z)-1-[(1S,15R,16R)-16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl]-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C=CC5CN6CCc7c([nH]c8ccccc78)C5CC6)cc4C34CCN(C1)C24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPJKITSCFHYWLR-IMQGIZBBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5434782608695652 |
| Rotatable Bond Count | 11.0 |
| Synonyms | roseadine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, c/C(=C/C)C(=O)OC, cN(C)C, cOC, c[nH]c |
| Compound Name | Roseadine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.405 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.405 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 809.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.64246819322034 |
| Inchi | InChI=1S/C46H56N4O9/c1-8-43-16-12-18-50-20-17-45(39(43)50)32-22-30(35(56-5)23-34(32)48(4)40(45)46(55,42(53)58-7)41(43)59-26(3)51)31(38(52)57-6)21-27-24-49-19-15-29-28-13-10-11-14-33(28)47-37(29)36(27)44(54,9-2)25-49/h10-14,16,21-23,27,36,39-41,47,54-55H,8-9,15,17-20,24-25H2,1-7H3/b31-21-/t27-,36-,39?,40?,41+,43+,44-,45+,46-/m0/s1 |
| Smiles | CC[C@@]1(CN2CCC3=C([C@@H]1[C@H](C2)/C=C(/C4=CC5=C(C=C4OC)N(C6[C@]57CCN8C7[C@@](C=CC8)([C@H]([C@@]6(C(=O)OC)O)OC(=O)C)CC)C)\C(=O)OC)NC9=CC=CC=C39)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all