Vincosamide
PubChem CID: 10163855
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| Compound Synonyms | Vincosamide, 23141-27-7, (1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one, CHEMBL4447303, Oxayohimban-21-one, 19,20-didehydro-16-ethenyl-17-(beta-D-glucopyranosyloxy)-, (3beta,15beta,16alpha,17beta)-, Vincoside lactam, (1R,18S,19R,20S)-19-ethenyl-18-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,15-pentaen-14-one, CHEBI:141963, DTXSID601316670, HY-N1089, YAA14127, BDBM50531280, AKOS032961753, FS-9630, Vincosamide, >=90% (LC/MS-ELSD), DA-78890, CS-0016377, E80772, (1R,18S,19R,20S)-19-ETHENYL-18-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,15-PENTAEN-14-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@H]NC6=O))CCcc6[nH]cc5cccc6))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2COC(OC3CCCCO3)CC2CC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P08908 |
| Iupac Name | (1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30N2O8 |
| Scaffold Graph Node Bond Level | O=C1C2=COC(OC3CCCCO3)CC2CC2c3[nH]c4ccccc4c3CCN12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBRPLJCNRZUXLS-AZVRXDBZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.853 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.363 |
| Synonyms | vincosamide |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO, c[nH]c |
| Compound Name | Vincosamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.2 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.110198400000001 |
| Inchi | InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 |
| Nring | 6.0 |
| 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 Cornus Walteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all