(1S,4S,7R,8S,11R,12R,13S)-7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID: 15558887
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1CCC3CCC2C31 |
| Np Classifier Class | Picrotoxane sesquiterpenoids, Terpenoid alkaloids |
| Deep Smiles | CC[C@@H][C@H]OC=O)[C@@H]5[C@][C@][C@@H]7NC)C[C@H]5CC8))))))C))O)))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3CNC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,7R,8S,11R,12R,13S)-7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3CNC2C31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSNCUGULHPBRGR-FYPZSMAZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9375 |
| Logs | -3.686 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.484 |
| Synonyms | 6-hydroxydendrobine, dendramine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO |
| Compound Name | (1S,4S,7R,8S,11R,12R,13S)-7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 279.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.37 |
| 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 | -2.6212055999999997 |
| Inchi | InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,15-,16-/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@@H]3[C@]4([C@H](CC[C@]4([C@H]1C(=O)O2)O)CN3C)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids, Sesquiterpenoids |
- 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:Source_db:cmaup_ingredients - 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