Vincristine
PubChem CID: 5978
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| Compound Synonyms | vincristine, 22-Oxovincaleukoblastine, Leurocristine, Vinkristin, Vincrystine, 57-22-7, Vincristina, leucristine, vincristin, Vincristinum [INN-Latin], Tecnocris, Oncovine, Vincristina [DCIT], Oncotcs, rel-Vincristine, Vincristinum, oncovin (brand name), DTXSID1032278, CHEBI:28445, NSC-67574, 22-oxo-vincaleukoblastine, Farmistin, DTXCID9012278, Vincristine (INN), CCRIS 5763, VIN, HSDB 3199, NCGC00163700-01, NCI-C04864, Vincrstine, EINECS 200-318-1, Leurocristine sulfate, Vincristinum (INN-Latin), UNII-5J49Q6B70F, (+)-Vincristine, LCR, VCR, CAS-57-22-7, Tecnocris (TN), 22-Oxovincaleukoblastin, 1217704-92-1, methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate, Vincasar (1:1 sulfate salt), Oncovin (1:1 sulfate salt), Vincrex (1:1 sulfate salt), Leurocristine, NSC-67574, 22-Oxovincaleukoblastine, Vincristine (Leurocristine), SCHEMBL3709, CHEMBL90555, GTPL6785, L01CA02, HMS2090E19, Tox21_112067, BDBM50139772, Lilly 37231 (1:1 sulfate salt), Tox21_112067_1, FV73877, NCGC00163700-02, NCGC00163700-04, NCGC00163700-12, NCGC00263543-01, NCI60_026703, SRI-10749-04, SRI-10749-05, NS00009299, C07204, D08679, Q408977, BRD-K49229349-065-01-6, BRD-K49229349-065-02-4, Vincaleukoblastine, 22-oxo- 22-Oxovincaleukoblastine, 200-318-1, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | O=CNcccOC))ccc6[C@@][C@@H]9[C@@]O)C=O)OC)))[C@H]OC=O)C)))[C@][C@@H]6NCC9))CC=C6)))))CC)))))))))[C@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P08684, P20815, P24462, Q92887, P33527, O15438, O95342, P08183, Q9UNQ0, O75751, P07437, P68366, P02550, n.a., Q6B856, Q9BUF5, Q862F3, Q25270, Q72547, P02545, P42858, Q96KQ7, O89049, P84022, P25094, Q63120, Q96QA9, Q5T3U5, O75496, Q9NPD5, Q9Y6L6, O94956, Q9NUW8, P10275, P05412 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT483, NPT1197, NPT1594, NPT668, NPT612, NPT72, NPT73 |
| Xlogp | 2.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O10 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGWKCGZFUXNPDA-XQKSVPLYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.519 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 2.776 |
| Synonyms | (+)-Vincristine, 22-oxo-Vincaleukoblastine, 22-Oxovincaleukoblastine, Leucristine, Leurocristine, Oncovin, Vincristin, Vinkristin, Tecnocris, Indole alkaloid, LCR, VCR, VIN, Vincristina, Vincristine sulfate, Vincrstine, Vincrystine, Z-D-Val-lys(Z)-OH, Citomid, Oncovine, Sulfate, vincristine, Vincasar PFS, Vincrisul, Onkocristin, Vincasar, Farmistin, PFS, Vincasar, Vincristin bristol, Vincristin medac, Vintec, Cellcristin, leurocristine, vincristine, vincristine (vcr) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C=O, cOC, c[nH]c |
| Compound Name | Vincristine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.4 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 825.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.385726399999999 |
| Inchi | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 |
| Smiles | CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Dipeptides |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1453701 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8851648 - 4. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8851648 - 6. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all