Fangchinoline
PubChem CID: 73481
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| Compound Synonyms | Fangchinoline, (+)-Fangchinoline, 436-77-1, (+)-Limacine, 7-O-Demethyltetrandrine, Hanfangchin B, NSC 77036, NSC-77036, UNII-953592C3ZB, NSC77036, (1S,14S)-9,20,25-trimethoxy-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-dodecaen-21-ol, 953592C3ZB, Limacine, MLS000728580, CHEMBL504256, (1-beta)-2,2'-Dimethyl-6,6',12-trimethoxyberbaman-7-ol, CHEBI:132893, DTXSID40893498, No CAS, J11.388C, SMR000445631, Berbaman-7-ol, 2,2'-dimethyl-6,6',12-trimethoxy-, (1-beta)-, 16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)-, (1beta)-isomer of fangchinoline, (1beta)-2,2'-dimethyl-6,6',12-trimethoxyberbaman-7-ol, (1beta)-6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol, Menisidine, (1S)-6,6',12-TRIMETHOXY-2,2'-DIMETHYLBERBAMAN-7-OL, BERBAMAN-7-OL, 6,6',12-TRIMETHOXY-2,2'-DIMETHYL-, (1.BETA.)-, 7-O-demethyl-tetrandrine, Fangchinoline (6CI,7CI,8CI), NSC 277171, (1S,14S)-9,20,25-trimethoxy-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-dodecaen-21-ol, 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)-, 33889-68-8, 6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol, Fangchinoline (Standard), Fangchinoline (Hanfangchin B), HY-N1372AR, SCHEMBL1460487, HY-N1372A, Fangchinoline, >=98% (HPLC), DTXCID501323517, HMS2226P12, HMS3885G15, berbaman-7-ol, 6,6',12-trimethoxy-2,2'-dimethyl-, (1beta)-, BDBM50241651, s3611, AKOS015915280, CCG-270220, FF65604, NCGC00247556-01, NCGC00247556-02, NCI60_041695, 1ST159554, CS-0008917, F1173, SR-01000777458, SR-01000777458-2, Q15410976 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| 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 | COcccCCN[C@@H]c6cc%10O))Occcccc6OC))))CCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))))))))))C |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23219, P51450, P10253, O75164, P07550, P39748, P84022, Q8IUX4, P08183, O75496, Q99700, P43220, Q9NUW8, O75874, n.a. |
| Iupac Name | (1S,14S)-9,20,25-trimethoxy-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-dodecaen-21-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT30, NPT60 |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIQSJHUEZBTSAT-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.343 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.971 |
| Synonyms | (+)limacine, fangchinoline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Fangchinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| 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 | -7.805023666666668 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/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)O)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 Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cyclea Peltata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Gyrocarpus Americanus (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Stephania Hernandiifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 20. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788185042053 - 21. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all