dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
PubChem CID: 16663648
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| Compound Synonyms | CHEMBL220132 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8CCCC9CCC7(C6CC5C4C4CCC12C34)C89 |
| 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@@]96CCN5CC=C9))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8CCCN9CCC7(C6CC5C4N4CCC12C34)C89 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H50N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CC=C3Nc4cc5c(cc4C34CCN(C1)C24)C1C(CC2CC=C3Nc4ccccc4C34CCN1C24)O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVLKCTCGGIJHCK-BFENJZFZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.857 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.758 |
| Synonyms | conophyllidine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cO, cOC |
| Compound Name | dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.358 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 778.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.150888073684213 |
| Inchi | InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C6C(=C5)[C@@H]7[C@H](O6)[C@H]([C@]8(CC(=C9[C@@]1([C@H]8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC |
| Nring | 11.0 |
| 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:9788185042145