Cannabisativine
PubChem CID: 442846
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| Compound Synonyms | Cannabisativine, (13S,17S)-17-[(1S,2R)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one, C10576, CHEBI:3361, SCHEMBL19877914, Q27106044 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCC2CCCCC2C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | CCCCC[C@H][C@H][C@@H]C=CC[C@@H]N6CCCNCCCCNC=O)C%13)))))))))))))))))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CC2CCCCN2CCCNCCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (13S,17S)-17-[(1S,2R)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H39N3O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CC=CCN2CCCNCCCCN1 |
| Inchi Key | KZZKPJBKEJKNAK-HUUJSLGLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cannabisativine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CNC, CNC(C)=O, CO |
| Compound Name | Cannabisativine |
| Exact Mass | 381.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.299 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 381.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1 |
| Smiles | CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O |
| 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 Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138