Vincathicine
PubChem CID: 198365
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| Compound Synonyms | Vincathicine, 57665-10-8, methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate, methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo(13.3.1.04,12.04,16.05,10)nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,13-tetraene-10-carboxylate, DTXSID20973262, 10',16'-Didehydro-9',10'-dihydro-3',9'-cyclovincaleukoblastine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC4CCC3C21CC4 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | CCCC=CCNC6CCCC%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))CCCCNCCCC9=Ncc5cccc6))))))))C7CC7)O)CC)))))))))))C=O)OC))))))))C)))CC5 |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN4CCC3C21CC4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CN7CCC6C6(CC7)C5=Nc5ccccc56)cc4C34CCN(C1)C24 |
| Inchi Key | AYFGUFZGUHLVPW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | vincathicine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cN=C(C)C, cOC |
| Compound Name | Vincathicine |
| Exact Mass | 808.405 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.405 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 809.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3 |
| Smiles | CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042084