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Tetrandrine

PubChem CID: 73078

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Compound Synonyms tetrandrine, 518-34-3, D-Tetrandrine, (+)-Tetrandrine, Tetrandrin, Fanchinine, Sinomenine A, (S,S)-Tetrandrine, hanjisong, DL-Tetrandine, NSC 77037, NSC-77037, Hanfangchin A, (+-)-Tetrandine, CHEBI:49, 23495-89-8, (+/-)-Tetrandrine, NSC77037, NSC91771, (S,S)-(+)-Tetrandrine, Tetrandrine, (+/-)-, VS4W77H3SD, dl-Tetrandrine, MLS002153946, 29EX23D5AJ, NSC-91771, (11S,31S)-16,36,37,54-tetramethoxy-12,32-dimethyl-11,12,13,14,31,32,33,34-octahydro-2,6-dioxa-1(7,1),3(8,1)-diisoquinolina-5(1,3),7(1,4)-dibenzenacyclooctaphane, (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, (1beta)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, SMR000445630, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1beta)-, (1.beta.)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, d-Tetrandr, CCRIS 2705, S-(+)-Tetrandrine, tetramethoxy(dimethyl)[?], Tetrandrine(Fanchinine), NSC-77037, d-Tetrandrine, S,S-(+)-Tetrandrine, SR-01000779899, TETRANDRINE, (DL), BRN 0877811, UNII-29EX23D5AJ, Tetrandine, DL-Tetandrine, MFCD08689909, Tetrandrine,(S), NSC 91771, FANCHININ, (+/-)-Tetrandine, Spectrum_000315, Tetrandrine (Standard), (.+-.)-Tetrandrine, SpecPlus_000661, TETRANDRINE, D-, Tetrandrine (Fanchinine), TETRANDRINE [MI], Prestwick0_000670, Prestwick1_000670, Prestwick2_000670, Prestwick3_000670, Spectrum2_000025, Spectrum3_000659, Spectrum4_000619, Spectrum5_001366, UNII-VS4W77H3SD, CBiol_001914, SCHEMBL20119, BSPBio_000739, BSPBio_001479, BSPBio_002297, KBioGR_000199, KBioGR_001178, KBioSS_000199, KBioSS_000795, TETRANDRINE [WHO-DD], TETRANDRINE, (+)-, 2-27-00-00889 (Beilstein Handbook Reference), MLS000728516, DivK1c_006757, SPECTRUM1504185, SPBio_000089, SPBio_002660, BPBio1_000813, CHEMBL176045, GTPL11859, KBio1_001701, KBio2_000199, KBio2_000795, KBio2_002767, KBio2_003363, KBio2_005335, KBio2_005931, KBio3_000397, KBio3_000398, KBio3_001517, BRD8237, DTXSID10178062, DTXSID70881383, WVTKBKWTSCPRNU-KYJUHHDHSA-N, Bio1_000200, Bio1_000689, Bio1_001178, Bio2_000199, Bio2_000679, HMS1361J21, HMS1570E21, HMS1791J21, HMS1989J21, HMS2097E21, HMS2232C06, HMS3402J21, BRD-8237, BBL029400, BDBM50478473, CA-260, CCG-38342, HSCI1_000014, HY-13764R, STK801908, AKOS004119881, AC-7987, DB14066, FF-0019, FT08803, SDCCGMLS-0066758.P001, IDI1_033949, NCGC00017376-02, NCGC00017376-03, NCGC00017376-04, NCGC00017376-05, NCGC00017376-06, NCGC00017376-10, NCGC00017376-12, NCGC00142549-01, NCGC00142549-02, NCGC00142549-03, NCGC00142549-04, NCGC00182717-01, AS-15343, HY-13764, NCI60_041696, NCI60_042029, BCP0726000284, AB00513883, CS-0007782, NS00071807, S2403, T3321, C09654, Q7706612, SR-01000779899-5, SR-01000779899-6, SR-01000779899-7, SR-01000779899-9, Tetrandrine, analytical standard, for drug analysis, (1?)-6,6,7,12-Tetramethoxy-2,2'-dimethylberbaman, BRD-K08078237-001-07-3, BRD-K08078237-001-13-1, BRD-K08078237-001-19-8, Tetrandrine, European Pharmacopoeia (EP) Reference Standard, Berbaman,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-, 6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-1-BETA-BERBAMAN, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1-beta)-, Berbaman,6',7,12-trtramethoxy-2,2'-dimethyl-, (1.beta.)-(PM)-, (1BETA,1'XI)-6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYLBERBAMAN, Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(+-)-, Berbaman, 6,6',7,12-trtramethoxy-2,2'-dimethyl-, (1beta)-(PM)-, BERBAMAN, 6,6',7,12-TETRAMETHOXY-2,2'-DIMETHYL-, (1.BETA.)-(+/-)-, (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyc lo[22.6.2.2<3,6>.1<8,12>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3(33),4,6(34 ),8(35),9,11,18(36),19,21,24,26,31-dodecaene, (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2(3),?.1?,(1)(2).1(1)?,(1)?.0(2)?,(3)(1).0(2)(2),(3)(3)]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene, 16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,21,22,26-TETRAMETHOXY-4,17-DIMETHYL-, (4AR,16AR)-REL-, 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, (4aS,16aS)-, 916770-74-6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 61.9
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C
Heavy Atom Count 46.0
Scaffold Graph Node Level C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31
Isotope Atom Count 0.0
Molecular Complexity 979.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P10980, n.a., P43140, P27732, Q03164, Q16637, Q9NUW8, P51450, P04637, O75164, Q96QE3, O15296, Q9HC16, O89049, P39748, Q9UNA4, P84022, P08183, O75496, P06280, Q99700, P43220, O42275, P81908, O75874, Q9NPD5, Q9Y6L6, P0DTD1
Iupac Name (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Target Id NPT93, NPT50, NPT539
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C38H42N2O6
Scaffold Graph Node Bond Level c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3
Prediction Swissadme 0.0
Inchi Key WVTKBKWTSCPRNU-KYJUHHDHSA-N
Silicos It Class Insoluble
Fcsp3 0.3684210526315789
Logs -6.087
Rotatable Bond Count 4.0
Logd 4.073
Synonyms d-tetrandrine, dl-tetrandrine, tetrandrine
Esol Class Poorly soluble
Functional Groups CN(C)C, cOC, cOc
Compound Name Tetrandrine
Prediction Hob Swissadme 0.0
Exact Mass 622.304
Formal Charge 0.0
Monoisotopic Mass 622.304
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 622.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -8.019011356521741
Inchi InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Smiles CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Nring 8.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145
  • 9. Outgoing r'ship FOUND_IN to/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cyclea Peltata (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Stephania Hernandiifolia (Plant) Rel Props:Reference:ISBN:9780387706375
  • 22. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 23. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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