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Raubasine

PubChem CID: 441975

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Compound Synonyms Ajmalicine, Raubasine, 483-04-5, delta-Yohimbine, Ajmalicin, Circolene, Tetrahydroserpentine, Hydrosarpan, Sarpan, py-Tetrahydroserpentine, Rauvasan, Lamuran, Substance II, .delta.-Yohimbine, Raubaserp, Raubasil, Raumalina, Vinceine, Ranitol, Tensyl, Vincain, Vincein, Isoarteril, Cristanyl, Alkaloid F, Alkaloid II, rauwolfia alkaloid, EINECS 207-589-5, 4QJL8OX71Z, NSC 72133, Raubasine (DCF), BRN 0097268, CHEBI:2524, RAUBASINE [MI], RAUBASINE [MART.], RAUBASINE [WHO-DD], PYTETRAHYDROSERPENTINE, CHEMBL123325, 8063-17-0, DTXSID60904151, 16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester, Methyl 16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylat, 4-27-00-07927 (Beilstein Handbook Reference), NSC-72133, Methyl (19-methyl-16,17-dehydro-18-oxa-3alpha,15alpha,19beta,20beta-yohimban-16-carboxylat), RAUBASINE (MART.), Methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)-, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methylester, (19a)-, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, Lamuran (TN), (19.ALPHA.)-16,17-DIDEHYDRO-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, (19alpha)-16,17-Didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester, tetrahydro-alstonine, methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate, UNII-4QJL8OX71Z, Raubasine,(S), methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylate, Alkaloids, Rauwolfia, MFCD00042748, Ajmalicine (Standard), Spectrum_000775, SpecPlus_000425, Prestwick0_000592, Prestwick1_000592, Prestwick2_000592, Prestwick3_000592, ajmalicine, (3beta,19alpha,20alpha)-isomer, BSPBio_000464, KBioSS_001255, DivK1c_006521, SCHEMBL309914, SPBio_002683, BPBio1_000512, GTPL8746, MEGxp0_001818, ACon1_001630, HY-N1919R, KBio1_001465, KBio2_001255, KBio2_003823, KBio2_006391, DTXCID401332036, HY-N1919, BDBM50030612, AKOS015895125, FR09934, (19alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylic acid methyl ester, NCGC00016647-01, NCGC00016647-02, NCGC00016647-03, NCGC00016647-04, NCGC00016647-06, AC-20175, AS-35306, DA-70706, CAS-4373-34-6, CAS-6474-90-4, (4S,4aR,13bS,14aS)-methyl 4-methyl-, CS-0018230, NS00009801, C09024, D08470, [2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate, EN300-7385816, Q412957, 4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo, BRD-K83028735-001-01-6, BRD-K83028735-003-03-8, 19b-methyl-16-methoxycarbonyl-16,17-didehydro-oxayohimbane, methyl (19alpha)-19-methyl-16,17-didehydrooxayohimban-16-carboxylate, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-.alpha).-, (4S,4aR,13bS,14aS)-methyl 4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate, (7aR,8S,11aS,12aS)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester, 207-589-5, AJN, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha)-(9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Np Classifier Class Corynanthe type, Yohimbine-like alkaloids
Deep Smiles COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C
Heavy Atom Count 26.0
Classyfire Class Yohimbine alkaloids
Scaffold Graph Node Level C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12
Isotope Atom Count 0.0
Molecular Complexity 606.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P10635, P08913, P18089, P18825, P22002, Q72547, P02545, Q03164, B2RXH2, P33261, Q16665, O97447, P68871, P08684, P11712, Q92830, Q96KQ7, P05177, O94782, n.a.
Iupac Name methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT110, NPT222, NPT223, NPT224, NPT483, NPT48, NPT213, NPT211, NPT2930, NPT109, NPT212, NPT208
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C21H24N2O3
Scaffold Graph Node Bond Level C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1
Prediction Swissadme 1.0
Inchi Key GRTOGORTSDXSFK-XJTZBENFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4761904761904761
Logs -3.11
Rotatable Bond Count 2.0
Logd 3.446
Synonyms (-)ajmalicine, ajmalicine, ajmalicine (raubasine), delta-yohimbine, raubasine
Esol Class Soluble
Functional Groups CN(C)C, COC(=O)C(C)=COC, c[nH]c
Compound Name Raubasine
Prediction Hob Swissadme 1.0
Exact Mass 352.179
Formal Charge 0.0
Monoisotopic Mass 352.179
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 352.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.881744646153846
Inchi InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Smiles C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
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_IN to/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12413782
  • 4. Outgoing r'ship FOUND_IN to/from Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053
  • 5. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mitragyna Diversifolia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 11. Outgoing r'ship FOUND_IN to/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Rauvolfia Hookeri (Plant) Rel Props:Reference:ISBN:9780387706375
  • 16. Outgoing r'ship FOUND_IN to/from Rauvolfia Micrantha (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12882157
  • 17. Outgoing r'ship FOUND_IN to/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 19. Outgoing r'ship FOUND_IN to/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Uncaria Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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