Vindolicine
PubChem CID: 159614
Connections displayed (default: 10).
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| Compound Synonyms | Vindolicine, 1362-14-7, methyl 11-acetyloxy-4-[(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl)methyl]-12-ethyl-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, Aspidospermidine-3-carboxylic acid, 15,15'-methylenebis(4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, dimethyl ester, (2beta,3beta,4beta,5alpha,12beta,19alpha)-(2'beta,3'beta,4'beta,5'alpha,12'beta,19'alpha)-, methyl 11-acetyloxy-4-((11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5,13-tetraen-4-yl)methyl)-12-ethyl-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, STK375008, AKOS005447562, dimethyl 15,15'-methanediylbis[4-(acetyloxy)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate], methyl 11-(acetyloxy)-4-{[11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0(1),?.0(2),?.0(1)?,(1)?]nonadeca-2(7),3,5,13-tetraen-4-yl]methyl}-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0(1),?.0(2),?.0(1)?,(1)?]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC4CCC(CC5CCC6CC7CCC8CCCC9CCC7(C6C5)C89)CC4C34CCC(C1)C24 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))Ccccccc6OC))))NCC5CCNC5CCC))C=CC6)))CC9O)C=O)OC))))OC=O)C)))))))))))C)))))))))))))CC5 |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CC2CCC3NC4CCC(CC5CCC6NC7CCC8CCCN9CCC7(C6C5)C89)CC4C34CCN(C1)C24 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-acetyloxy-4-[(11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl)methyl]-12-ethyl-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 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H64N4O12 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(Cc5ccc6c(c5)C57CCN8CC=CC(CCC5N6)C87)cc4C34CCN(C1)C24 |
| Inchi Key | GTYHMLPTHUKXMG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | vindolicine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC |
| Compound Name | Vindolicine |
| Exact Mass | 924.452 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.452 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 925.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H64N4O12/c1-11-46-15-13-19-54-21-17-48(38(46)54)32-24-30(36(62-7)26-34(32)52(5)40(48)50(60,44(58)64-9)42(46)66-28(3)56)23-31-25-33-35(27-37(31)63-8)53(6)41-49(33)18-22-55-20-14-16-47(12-2,39(49)55)43(67-29(4)57)51(41,61)45(59)65-10/h13-16,24-27,38-43,60-61H,11-12,17-23H2,1-10H3 |
| Smiles | CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=C(C(=C5)OC)CC6=CC7=C(C=C6OC)N(C8C79CCN1C9C(C=CC1)(C(C8(C(=O)OC)O)OC(=O)C)CC)C)C |
| 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:https://www.ncbi.nlm.nih.gov/pubmed/25665941