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]-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
PubChem CID: 241903
Connections displayed (default: 10).
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| Compound Synonyms | vinblastine, 865-21-4, Vincaleukoblastine, CHEBI:27375, Vinblastine (INN), (+)-vinblastine, Vinblastina (TN), NCGC00181127-01, VLB, SCHEMBL6146, CHEMBL22969, Vinblastine (Vincaleucoblastine), SCHEMBL17813675, BDBM227643, HMS2090K05, 132142-72-4, AKOS015969678, FV73878, NCGC00181127-02, NCGC00263548-07, NCGC00263548-19, NCGC00263548-26, NCI60_004200, NS00003095, C07201, D08675, EN300-130971, AB01273959-01, AB01273959-02, Q282629, BRD-K12515392-065-01-7, 72401-36-6, 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(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 (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]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate, methyl acetoxy-ethyl-(ethyl-hydroxy-methoxycarbonyl-[?]yl)-hydroxy-methoxy-methyl-[?]carboxylate |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P08684, P10635, Q92887, P33527, O95255, O95342, P05412, P08183, O15244, P07437, Q71U36, n.a., O15438, O15439, P20618, P49721, P28074, Q862F3, P02550 |
| 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]-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 |
| Class | Carboxylic acids and derivatives |
| Target Id | NPT1028, NPT1185, NPT1186, NPT1187 |
| Xlogp | 3.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C46H58N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXLYSJRDGCGARV-XQKSVPLYSA-N |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.84 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 3.083 |
| Synonyms | (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, VLB, Vinblastina, (2a,2'b,3b,4a,5b)-VINCALEUKOBLASTINE, (2Α,2'β,3β,4α,5β)-vincaleukoblastine, Gry brand OF vinblastine sulfate, Hexal brand OF vinblastine sulfate, Lilly brand OF vinblastine sulfate, Velbe, EG labo brand OF vinblastine sulfate, Lemblastine, Vinblastinsulfat-gry, Vincaleukoblastine, Faulding brand OF vinblastine sulfate, Velban, Vinblastin hexal, Vinblastina lilly, Cell pharm brand OF vinblastine sulfate, Gastrozepin brand OF vinblastine sulfate, Lemery brand OF vinblastine sulfate, Sulfate, vinblastine, Vinblastine sulfate, Cellblastin |
| Compound 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]-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 |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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+/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)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Glutamic acid and derivatives |
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FOUND_INto/from Sida Alba (Plant) Rel Props:Reference: - 175. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Reference: - 176. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Sphaeranthus Africanus (Plant) Rel Props:Source_db:npass_chem_all - 178. Outgoing r'ship
FOUND_INto/from Sphaeranthus Amaranthoides (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Reference: - 180. Outgoing r'ship
FOUND_INto/from Sphaeranthus Hirtus (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Sphaeranthus Senegalensis (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Swertia Corymbosa (Plant) Rel Props:Reference: - 184. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Tabernaemontana Coronaria (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 188. Outgoing r'ship
FOUND_INto/from Tabernaemontana Crispa (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Tabernaemontana Sphaerocarpa (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Turbina Corymbosa (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Reference: