CID 442111
PubChem CID: 442111
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| Compound Synonyms | LEUROSINE, Vinleurosine, CHEBI:6430, 23360-92-1, methyl (13S,15R,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-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-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate, NSC90636, NSC528004, SCHEMBL156603, CHEMBL508191, LPGWZGMPDKDHEP-HLTPFJCJSA-N, methyl (acetoxy-ethyl-hydroxy-methoxy-methoxycarbonyl-methyl-[?]yl)-ethyl-[?]carboxylate, FS-7033, NS00094492, C09219, Q27107204, 1404-95-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| 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), Picrotoxane sesquiterpenoids |
| Deep Smiles | CC[C@]CNCCcc[C@@]C[C@@H][C@H]%11O%12))C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN(CCC21)CC1OC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (13S,15R,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-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-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 | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CN(CCc7c5[nH]c5ccccc75)CC5OC65)cc4C34CCN(C1)C24 |
| Inchi Key | LPGWZGMPDKDHEP-HLTPFJCJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | amotin, leurosine, vinleurosine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, C[C@]1(C)O[C@@H]1C, cN(C)C, cOC, c[nH]c |
| Compound Name | CID 442111 |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 |
| Smiles | CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids, Sesquiterpenoids |
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
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