(1R,4R,5R,6R,10R,11R,16R)-5,6,11-trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
PubChem CID: 101297661
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O[C@H]CN[C@@H][C@@H]5COC=O)[C@]C)O)[C@][C@H]C=O)O[C@@H]%11CC%14)))))CC)C)))C)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,5R,6R,10R,11R,16R)-5,6,11-trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H29NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYVCLVKKOTUWRC-GCKHXLQISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.019 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.654 |
| Synonyms | croalbidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | (1R,4R,5R,6R,10R,11R,16R)-5,6,11-trihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 371.4 |
| 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 | -2.0327660000000005 |
| Inchi | InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1 |
| Smiles | CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Albida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all