Vinblastine
PubChem CID: 13342
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| Compound Synonyms | vinblastine, 865-21-4, Vinblastin, Vincaleucoblastin, Vinblastina, Vincaleukoblastine, Vincoblastine, Rozevin, Nincaluicolflastine, Vinblastinum, VR-8, Vinblastinum [INN-Latin], Velban, CCRIS 9002, HSDB 3263, NCI-C04842, UNII-5V9KLZ54CY, EINECS 212-734-0, 5V9KLZ54CY, NSC 47842, NDC 0002-1452-01, NSC-47842, (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, CHEMBL159, DTXSID8021430, NSC 49842, (3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-methyl 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino(8,1-cd)carbazole-5-carboxylate, 1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-(5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino(5,4-b)indol-9-yl)-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, (3aR-(3aalpha,4beta,5beta,5abeta,9(3R*,5S*,7R*,9S*),10bR*,13aalpha))-, methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,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]-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, Vinblastina [DCIT], Vinblastinum (INN-Latin), Vinblastine [INN:BAN], VLB, VINBLASTINE [INN], cid_5388983, [3H]-Vinblastine, 1z2b, VINBLASTINE [MI], VINBLASTINE [HSDB], VINBLASTINE [VANDF], SCHEMBL3628, BIDD:PXR0201, BSPBio_001228, VINBLASTINE [WHO-DD], DTXCID801430, GTPL6851, L01CA01, 132142-72-4, MSK15295, BDBM50012278, NSC816570, AKOS015965500, CS-1336, DB00570, NSC-816570, NCGC00022585-04, NCGC00022585-05, NCGC00485975-02, AC-24191, AS-15821, HY-17418, VinblastineVincaleukoblastine, Vinblastina, EN300-19874057, VINDESINE SULFATE IMPURITY B [EP IMPURITY], VINCRISTINE SULFATE IMPURITY H [EP IMPURITY], BRD-K01188359-001-02-0, BRD-K01188359-001-03-8, BRD-K01188359-065-02-5, BRD-K01188359-065-23-1, (2alpha,2'beta,3alpha,5beta,19beta)-vincaleukoblastine, (2ALPHA,2''''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, (3AR-(3AALPHA,4BETA,5BETA,5ABETA,9(3R*,5S*,7R*,9S*),10BR*,13AALPHA))-METHYL 4-(ACETYLOXY)-3A-ETHYL-9-(5-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-5-HYDROXY-9- (METHOXYCARBONYL)-2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOL-9-YL)- 3A,4,5,5A,6,11,12,13A-OCTAHYDRO-5-HYDROXY-8-METHOXY-6-METHYL-1H-INDOLIZINO (8,1-CD)CARBAZOLE-5-CARBOXYLATE, 212-734-0, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate, methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-acetoxy-3a-ethyl-9-((5S,7R,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| 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 | COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., Q6B856, P02550, Q862F3, P56560, P08684, P08183, P21447, P06795, Q9BUF5, Q25270, P07437, Q72547, Q92887, O15245, Q03164, P51450, Q96KQ7, P11473, O89049, Q9UNA4, P84022, O94782, P12530, P24557, P25094, Q63120, O95342, Q9QY30, P33527, O75496, Q57TT1, O94956, Q9NPD5, Q9Y6L6, Q9NUW8, P0DTD1 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,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]-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT109, NPT668, NPT300, NPT713, NPT612, NPT1594, NPT72, NPT73 |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H58N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXLYSJRDGCGARV-CFWMRBGOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.756 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.044 |
| Synonyms | vinblastine, vinblastine (vlb), vincaleukoblastine, vincaleukoblastine (vinblastine) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c |
| Compound Name | Vinblastine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.42 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 811.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.840667393220338 |
| Inchi | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/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)(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 |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all