Norsecurinine
PubChem CID: 11106439
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| Compound Synonyms | Norsecurinine, Ent-norsecurinine, 2650-35-3, (-)-Norsecurinine, A-Norsecurinan-11-one, Nor-securinine, OPF6A516XH, Nor Securinine, UNII-OPF6A516XH, (1S,8S,13R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one, (6S,10AR,10BS)-8,9,10,10A-TETRAHYDRO-6,10B-METHANO-10BH-FURO(2,3-C)PYRROLO(1,2-A)AZEPIN-2(6H)-ONE, 6,10B-METHANO-10BH-FURO(2,3-C)PYRROLO(1,2-A)AZEPIN-2(6H)-ONE, 8,9,10,10A-TETRAHYDRO-, (6S,10AR,10BS)-, 6,10b-Methano-10bH-furo[2,3-c]pyrrolo[1,2-a]azepin-2(6H)-one, 8,9,10,10a-tetrahydro-, (6S,10aR,10bS)-, SCHEMBL20558492, DTXSID40949368, AKOS040740313, AK-693/21164013, 6,10B-METHANO-10BH-FURO(2,3-C)PYRROLO(1,2-A)AZEPIN-2(6H)-ONE, 8,9,10,10A-TETRAHYDRO-, (6S-(6.ALPHA.,10A.BETA.,10B.ALPHA.))-, 6,10B-METHANO-10BH-FURO(2,3-C)PYRROLO(1,2-A)AZEPIN-2(6H)-ONE, 8,9,10,10A-TETRAHYDRO-, (6S-(6alpha,10Abeta,10Balpha))- |
|---|---|
| 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 | CC1CC2CCC3CC2(C1)C1CCCC31 |
| Np Classifier Class | Quinolizidine alkaloids, Simple indole alkaloids |
| Deep Smiles | O=CC=C[C@@]O5)C[C@@H]C=C6))N[C@@H]5CCC5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8S,13R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCN31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBGOALXYAZVRPS-FOGDFJRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.418 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.84 |
| Synonyms | nor securinine, nor-securinine, norsecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C |
| Compound Name | Norsecurinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5725941999999997 |
| Inchi | InChI=1S/C12H13NO2/c14-11-6-8-3-4-9-7-12(8,15-11)10-2-1-5-13(9)10/h3-4,6,9-10H,1-2,5,7H2/t9-,10-,12+/m1/s1 |
| Smiles | C1C[C@@H]2[C@]34C[C@H](N2C1)C=CC3=CC(=O)O4 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172362461