(-)-Dendrobine
PubChem CID: 442523
Connections displayed (default: 10).
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| Compound Synonyms | Dendrobine, 2115-91-5, Dendroban-12-one, From Dendrobium nobile, (1S,4S,7S,8R,11R,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one, A9N9FB9DPG, NSC-607862, (-)-Dendrobine, MFCD17676142, C09943, CHEBI:4400, CHEMBL4173720, BCP13062, HY-N0638, AKOS030573402, FD73859, AC-34706, AS-80958, DA-62770, 1ST159849, CS-0009667, Q15410933 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1CCC3CCC2C31 |
| Np Classifier Class | Picrotoxane sesquiterpenoids, Terpenoid alkaloids |
| Deep Smiles | CC[C@H][C@@H]C=O)O[C@H]5[C@@H][C@@][C@H]7CC[C@@H]5CN8C)))))))C))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1OC2CC1C1CCC3CNC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO2 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCC3CNC2C31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYAHJFGVOCZDEI-UFFNCVEVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9375 |
| Logs | -3.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.009 |
| Synonyms | dendrobine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | (-)-Dendrobine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 263.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.37 |
| 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 | -3.2969622000000003 |
| Inchi | InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C |
| Nring | 4.0 |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all