Leurosinone
PubChem CID: 494490
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| Compound Synonyms | Leurosinone, NSC625383, 3'-Cyclovincaleukoblastine, 7'-(2-oxopropyl)-, methyl acetonyl-(acetoxy-ethyl-hydroxy-methoxy-methoxycarbonyl-methyl-[?]yl)-ethyl-[?]carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC(CCC21)CC1CC13 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6))))))))))CC=O)C))))CCC6O3))CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)OC))))OC=O)C))))CC))C=CC6 |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN(CCC21)CC1OC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 13-(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-2,4,6,13-tetraen-4-yl)-18-ethyl-2-(2-oxopropyl)-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H60N4O10 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CN(CCc7c5[nH]c5ccccc75)CC5OC65)cc4C34CCN(C1)C24 |
| Inchi Key | YZYJEFXKAHSJBC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | leurosinone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC1OC1(C)C, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c |
| Compound Name | Leurosinone |
| Exact Mass | 864.431 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.431 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 865.0 |
| 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/C49H60N4O10/c1-9-45-16-13-18-52-19-17-47(40(45)52)33-22-34(37(59-6)23-36(33)51(5)41(47)49(58,44(57)61-8)42(45)62-28(4)55)48(43(56)60-7)24-29-25-53(26-46(10-2)39(29)63-46)30(20-27(3)54)21-32-31-14-11-12-15-35(31)50-38(32)48/h11-16,22-23,29-30,39-42,50,58H,9-10,17-21,24-26H2,1-8H3 |
| Smiles | CCC12CN3CC(C1O2)CC(C4=C(CC3CC(=O)C)C5=CC=CC=C5N4)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC |
| 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://doi.org/10.1093/database/bav075