Conophylline
PubChem CID: 15226696
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| Compound Synonyms | Cophylline, Conophylline, 142741-24-0, dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate, 16,27-Dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo(23.13.1.1,.0,.0,.0,.0,.0,.0,.0,.0,.0,)tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylic acid, 16,27-Dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1,.0,.0,.0,.0,.0,.0,.0,.0,.0,]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylic acid, dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo(23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40)tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate, CHEMBL506768, AKOS032962004 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8C9CC9CC9CCC7(C6CC5C4C4CCC12C34)C98 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)[C@H]Occ[C@H]5N9CC%12))))cccc6)NC=CC[C@][C@H][C@@]96CCN5C[C@@H][C@H]9O3)))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8C9OC9CN9CCC7(C6CC5C4N4CCC12C34)C89 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H50N4O10 |
| Scaffold Graph Node Bond Level | C1=C2Nc3cc4c(cc3C23CCN2CC5OC5C(C1)C23)C1C(CC2CC=C3Nc5ccccc5C35CCN1C25)O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZRIMAMDGWAHPQ-ATPAGDLWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.992 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.674 |
| Synonyms | conophylline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CO, C[C@H]1O[C@H]1C, cNC(C)=C(C)C(=O)OC, cO, cOC |
| Compound Name | Conophylline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.353 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 794.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.7181958482758635 |
| Inchi | InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC |
| Nring | 12.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172362300; ISBN:9788185042145