(1R,2R,5R,6S,9S,15R,16S)-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
PubChem CID: 163087350
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1CCC3CC4CCCC42C31 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC[C@H][C@@H]C=O)O[C@H]5[C@][C@@][C@H]7CC[C@@H]5CN8CCO%11)))))))))C))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3CN4CCOC24C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,6S,9S,15R,16S)-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25NO3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3CN4CCOC24C31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCEAFOJVRQZWQC-YAOTZVPTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.63 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.155 |
| Synonyms | dendroxine |
| Esol Class | Soluble |
| Functional Groups | CN1CCO[C@]1(C)C, COC(C)=O |
| Compound Name | (1R,2R,5R,6S,9S,15R,16S)-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1808242000000004 |
| Inchi | InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,16+,17+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@]5([C@@H]1OC2=O)N(C4)CCO5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients