Securitinine
PubChem CID: 101091318
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| Compound Synonyms | Securitinine, 13861-71-7, (1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, CHEMBL4449278, HY-N7359, AKOS040762326, DA-77778, CS-0113828 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2(C1)C1CCCCC31 |
| Deep Smiles | CO[C@H]CCN[C@@H]C6)[C@@]OC=O)C=C5C=C[C@@H]%10C9 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCCN31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKLWRYOORWTCQQ-UHXUPSOCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.287 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.932 |
| Synonyms | securitinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C, COC |
| Compound Name | Securitinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 247.29 |
| 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 |
| Esol | -1.7293227999999996 |
| Inchi | InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1 |
| Smiles | CO[C@H]1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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