Securinine
PubChem CID: 442872
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| Compound Synonyms | Securinine, 5610-40-2, (-)-Securinine, Securinan-11-one, Securinina, Securinin, Securininum, Securinine, (-)-, l-Securinine, (6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, Securinine [INN], UNII-G4VS580P5E, G4VS580P5E, DTXSID7045944, NSC 107413, NSC-107413, Virosecurinine, CHEBI:9079, (6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin-2(6H)-one, DTXCID5025944, 2-Oxo-2,6,9,10,11,11a-hexahydro-8H-6,11b-methanofuro(2,3-c)pyrido(1,2-a)azepin, rel-(6S,11AR,11bS)-6,8,9,10,11,11a-hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one, (-)-Securinin, 1857-30-3, Securininum [INN-Latin], Securinina [INN-Spanish], Securinine?, NSC107413, (a?-Securinine, NCGC00095172-01, CAS-5610-40-2, SECURININE [MI], Spectrum2_000669, Spectrum3_001977, UPCMLD-DP039, SECURININE [WHO-DD], (-)-Securinine (Standard), BSPBio_003577, MLS006011461, SCHEMBL892754, SPECTRUM1505334, SPBio_000737, CHEMBL303062, Securinine, >=98% (HPLC), UPCMLD-DP039:001, HY-N2079R, KBio3_002957, HMS1922D22, HMS3886H20, Pharmakon1600-01505334, ALBB-020907, HY-N2079, Tox21_111468, CCG-40031, MFCD03225476, NSC758972, STK256368, AKOS000265560, FS27810, NSC-758972, (1S,8S,14R)-2-oxa-9-azatetracyclo[6.6.1.0<1,5>.0<9,14>]pentadeca-4,6-dien-3-on e, rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one, NCGC00017322-02, NCGC00017322-03, NCGC00017322-04, NCGC00017322-05, NCGC00142506-01, NCGC00142506-03, NCGC00142506-04, BS-17623, SMR000542846, SBI-0207079.P001, DB-179323, CS-0018584, S9249, AB00643342_02, EN300-19767685, Q4413415, BRD-K49071277-001-02-1, BRD-K49071277-001-03-9, BRD-K49071277-001-04-7, (1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, (1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one, (6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]-pyrido[1,2-a]azepin-2(6H)-one, (6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, 1,2,3,4,10,10a-Hexahydro-10-hydroxy-6 ,10-methanopyrido [1,2-a]azepine-9(6H),a-acetic Acid ?-Lactone, 6,10-METHANOPYRIDO(1,2-A)AZEPINE-.GAMMA.9(6H),.ALPHA.-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, .GAMMA.-LACTONE, 6,10-METHANOPYRIDO(1,2-A)AZEPINE-gamma9(6H),alpha-ACETIC ACID,1,2,3,4,10,10A-HEXAHYDRO-10-HYDROXY-, gamma-LACTONE, 8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, 9,10,11,11a-tetrahydro-, (6S,11aR,11bS)-, REL-(6R,11AS,11BR)-9,10,11,11A-TETRAHYDRO-8H-6,11B-METHANOFURO[2,3-C]PYRIDO[1,2-A]AZEPIN-2(6H)-ONE |
|---|---|
| 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)C1CCCCC31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CC=C[C@@]O5)C[C@@H]C=C6))N[C@@H]5CCCC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | O42275, P81908, Q9NUW8, Q9Y6L6, Q9NPD5, n.a., P11387, P08183, P0DTD1, P10275 |
| Iupac Name | (1S,2R,8S)-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 | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCCN31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZMSZQQJRKFBP-WZRBSPASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.478 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.181 |
| Synonyms | securinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C |
| Compound Name | Securinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.26 |
| 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 | -1.8800615999999994 |
| Inchi | InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1 |
| Smiles | C1CCN2[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 |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Leucopyrus (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14075905 - 3. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all