Celacinnine
PubChem CID: 6452921
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| Compound Synonyms | Celacinnine, (-)-celacinnine, 53938-05-9, (S)-Celacinnine, (S)-(-)-celacinnine, (2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one, CHEBI:132186, 1,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-, (2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one, (2S)-2-phenyl-9-((2E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-4-one, (2S)-2-phenyl-9-((E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-4-one, DTXSID301317150, Q27225464 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C(C)CCC2CCCCC2)CCCCCC(C2CCCCC2)C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | O=CNCCCNCCCCN[C@@H]C%13)cccccc6))))))))))))C=O)/C=C/cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)NCCCCN(C(O)CCC2CCCCC2)CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31N3O2 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)NCCCCN(C(=O)C=Cc2ccccc2)CCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OROFOUPCOTVAJQ-NSFRLNINSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.36 |
| Logs | -2.047 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.307 |
| Synonyms | celacinnine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, CNC(C)=O, c/C=C/C(=O)N(C)C |
| Compound Name | Celacinnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.242 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 405.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.377160400000001 |
| Inchi | InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1 |
| Smiles | C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnosporia Montana (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Spinosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all