Cycleanine
PubChem CID: 121313
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| Compound Synonyms | Cycleanine, 518-94-5, O-Methylnorcycleanine, Dimethylisochondodendrine, (-)-Cycleanine, BN8R5T4KQ9, CHEBI:81051, (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene, O,O-Dimethylisochondodendrin, O,O-Dimethylisochondrodendrine, Isocycleanine, Cycleanin, Cycleanine (R,R), UNII-BN8R5T4KQ9, CYCLEANINE [WHO-DD], Cycleanine + other alkaloids, SCHEMBL21974, CHEMBL443389, BDBM85446, DTXSID40199740, HY-N2005, AKOS037514606, 8,11:20,23-Dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-1,13-dimethyl-5,6,17,18-tetramethoxy-, (12aR-(12aR*,24aR*))-, DA-72460, FC159175, MS-30801, CS-0018325, C17387, AM-331/20713006, Q15410908, Cycleanine (Methylisochondodendrine, 7,7'-O,O-Dimethylisochondodendrine), (12AR,24AR)-2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,6,17,18-TETRAMETHOXY-1,13-DIMETHYL-8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-I'J')DIISOQUINOLINE, 8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-I'J')DIISOQUINOLINE, 2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,6,17,18-TETRAMETHOXY-1,13-DIMETHYL-, (12AR,24AR)- |
|---|---|
| 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 | C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)C54 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6)))))))ccc6)OC)))OC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O6 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANOXEUSGZWSCQL-LOYHVIPDSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.9 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.059 |
| Synonyms | cycleanine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Cycleanine |
| 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/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC |
| Nring | 10.0 |
| 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 Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Brickellia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279