Isotetrandrine
PubChem CID: 457825
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| Compound Synonyms | Isotetrandrine, 477-57-6, (R,S)-Tetrandrine, Isosinomenin A, (+)-Isotetrandrine, Isosinomenine A, O-Methylberbamine, O,O'-Dimethylobamegine, 1-ISOTETRANDRINE, O,O'-Dimethylstepholine, 6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, 84T861CP2N, Pheanthine (R,R), (1S,14R)-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, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, NSC 97338, (+/-)-Isotetrandrine, (11S,31R)-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, tetramethoxy(dimethyl)[?], Isotetrandrine, (+/-)-, 1-Isotetrandrine, (+/-)-, Isotetrandine, C7WJK43784, CCRIS 6540, 2-Methylberbamine, 23495-90-1, Berbamine methyl ether, Isotetrandrine (R,S), NCIMech_000062, NCIStruc1_000265, NCIStruc2_000039, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (+/-)-, MLS002472978, SCHEMBL718928, UNII-84T861CP2N, UNII-C7WJK43784, ISOTETRANDRINE, (+)-, CHEMBL449690, ISOTETRANDRINE [WHO-DD], BDBM85444, DTXSID501316772, HMS2226F20, HY-N6045, NCI77037, TNP00326, CCG-36288, NCGC00013832, AKOS030497625, FI71710, NCGC00013832-02, NCGC00013832-03, NCGC00017376-01, NCGC00096942-01, CAS-518-34-3, MS-30800, SMR001397085, CS-0032236, NS00094024, SW219720-1, BRD-K59640580-001-07-1, 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,16AR)-, 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-(4AR*,16AS*))-, 5956-77-4 |
|---|---|
| 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 | Q962Y6, P15917, O75604, O75164, Q9UIF8, O15296, O95149, Q9UNA4, O75496, Q99700, P43220, Q13526, Q9NUW8, O94782 |
| Iupac Name | (1S,14R)-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 | NPT45 |
| 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-XZWHSSHBSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.147 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.036 |
| Synonyms | isotetrandrine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Isotetrandrine |
| 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_INto/from Berberis Pachyacantha (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Dunaliella Salina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pilosocereus Chrysacanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all