Vincamine
PubChem CID: 15376
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| Compound Synonyms | vincamine, 1617-90-9, Pervincamine, Devincan, Arteriovinca, Angiopac, Minorine, Vincamidol, (+)-Vincamine, Oxygeron, Vincafor, Vincagil, Vincamin, Monorin, Novicet, Methyl vincaminate, Anasclerol, Vincafolina, Vincapront, Vincasaunier, Vinkametrin, Decincan, Devinkan, Equipur, Tripervan, Vincadar, Vincamina, Vincimax, Perval, Pervone, Ocu-vinc, Vincamina [DCIT], Vincaminum, Vraap, Cetal retard, Vincaminum [INN-Latin], Vincamine [INN:BAN:DCF], Vincachron, Vincapan, Minorin, Vinodrel retard, Vinca-Ecobi, Vinca-Minor, HSDB 7150, Alkaloid obtained from Vinca minor, Anasclerol (base), UNII-996XVD0JHT, EINECS 216-576-3, 996XVD0JHT, NSC 91998, Vincamine (INN), Cetal retard (TN), CHEBI:9985, DTXSID9040134, 14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester, VINCAMINE [INN], VINCAMINE [MI], VINCAMINE [HSDB], MFCD00078054, NSC-91998, VINCAMINE [MART.], VINCAMINE [WHO-DD], Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16alpha)-, DTXCID7020134, VINCAMINE [EP MONOGRAPH], Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3alpha,14beta,16.), Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methylester, (3a,14b,16a)-, Cerebroxine, Vincaminum (INN-Latin), VINCAMINE (MART.), methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate, Vinvasaunier, Sostenil, Vincafarm, Vincalen, methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, cis-Vincamine, Vincamine base, VINCAMINE (EP MONOGRAPH), (+)-cis-Vincamine, (3.ALPHA.,14.BETA.,16.ALPHA.)-14,15-DIHYDRO-14-HYDROXYEBURNAMENINE-14-CARBOXYLIC ACID METHYL ESTER, methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3.alpha.,14.beta.,16.alpha.)-, NCGC00094824-01, methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo(9.6.2.0^(2,7).0^(8,18).0^(15,19))nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo(9.6.2.02,7.08,18.015,19)nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, Prestwick_495, CAS-1617-90-9, Vincamine, 98%, Vincamine (Standard), Methyl vincaminic acid, Prestwick0_000271, Prestwick1_000271, Prestwick2_000271, Prestwick3_000271, BSPBio_000142, GTPL349, MLS002154249, SCHEMBL147179, SPBio_002361, BPBio1_000158, CHEMBL1165342, BCBcMAP01_000080, HY-B1021R, C04AX07, HMS1568H04, HMS2095H04, HMS2268C20, HMS3712H04, (3.alpha.,14.beta.,16.alpha.)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid, methyl ester, BCP05837, HY-B1021, Methyl (41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate, Tox21_111342, Tox21_301968, s3891, AKOS015896471, Tox21_111342_1, CCG-208544, CS-4536, DB13374, FV65205, KS-5179, SMP1_000314, Vincamine, analytical reference material, NCGC00184983-01, NCGC00184983-03, NCGC00255542-01, AC-22625, SMR000112509, NS00006858, C09251, D08677, Q416225, BRD-K40902647-001-03-7, methyl (3alpha,14beta,16alpha)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate, (3alpha, 14beta, 16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester, (3alpha,14beta,16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid methyl ester, (3alpha,14beta,16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic acid, methyl ester, 13a-ethyl-2,3,5,6,12,13,13a,13b-octahydro-12-hydroxy-1H-indolo(3,2,1-de)pyrido(3,2,1-ij)(1,5) naphthyridine-12-carboxylic acid methyl ester, 216-576-3, Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-,methyl ester, (3alpha,14beta,16alpha)-, methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0?,?.0?,??.0??,??]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, methyl(15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, Methyl(41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COC=O)[C@@]O)C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Eburnan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q96QE3, P63092, O42275, P81908, Q9NPD5, Q9Y6L6, n.a., P51685, P08173, P61073, P21554, P34972, P14416, P21462, Q8TDV5, O43614, P35367, Q6W5P4, P49683, P43119, P19838, P05412 |
| Iupac Name | methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXPRRQLKFXBCSJ-GIVPXCGWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.661 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.276 |
| Synonyms | vincamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cn(c)C |
| Compound Name | Vincamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8975438461538463 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brugmansia Arborea (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/23186380