Virosecurinine
PubChem CID: 928095
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| Compound Synonyms | Virosecurinin, Virosecurinine, 6704-68-3, (+)-Virosecurinine, viro-securinine, 2-alpha,7-alpha-Securinine, D-SECURININE, D05X6H4208, NSC 107414, (2-alpha,7-beta,9-beta)-Securinan-11-one, UNII-D05X6H4208, Securinan-11-one, (2-alpha,7-beta,9-beta)-, (1R,2S,8R)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, 2.ALPHA.,7.ALPHA.-SECURININE, NSC-107414, Securinan-11-one, (2alpha,7beta,9beta)-, SECURINAN-11-ONE, (2.ALPHA.,7.BETA.,9.BETA.)-, (6R,11AS,11BR)-9,10,11,11A-TETRAHYDRO-8H-6,11B-METHANOFURO(2,3-C)PYRIDO(1,2-A)AZEPIN-2(6H)-ONE, 8H-6,11B-METHANOFURO(2,3-C)PYRIDO(1,2-A)AZEPIN-2(6H)-ONE, 9,10,11,11A-TETRAHYDRO-, (6R,11AS,11BR)-, 8H-6,11B-METHANOFURO(2,3-C)PYRIDO(1,2-A)AZEPIN-2(6H)-ONE, 9,10,11,11A-TETRAHYDRO-, (6R-(6.ALPHA.,11A.BETA.,11B.ALPHA.))-, SR-01000721464, (1R,2S,8R)-14-oxa-7-azatetracyclo(6.6.1.01,11.02,7)pentadeca-9,11-dien-13-one, MLS000574925, 2ALPHA,7ALPHA-SECURININE, CHEMBL1495075, DTXSID901316136, HMS2208H24, AKOS025401340, AC-11202, AC-34984, SMR000156309, SR-01000721464-4, SR-01000721464-5, SR-01000721464-6, Securinan-11-one, (2-alpha,7-beta,9-beta)-(9CI), 8H-6,11B-METHANOFURO(2,3-C)PYRIDO(1,2-A)AZEPIN-2(6H)-ONE, 9,10,11,11A-TETRAHYDRO-, (6R-(6ALPHA,11ABETA,11BALPHA))- |
|---|---|
| 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 | P02545, Q16637, P10636, P42858, Q96QE3, O75496, Q9NUW8, Q9NR56 |
| Iupac Name | (1R,2S,8R)-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 |
| Target Id | NPT483, NPT93, NPT51, NPT1197 |
| 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-GMXVVIOVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.702 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.064 |
| Synonyms | allosecurinine, virosecurinin, virosecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C |
| Compound Name | Virosecurinine |
| 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+/m0/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 Suffruticosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15706917 - 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 - 5. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all