Allosecurinin
PubChem CID: 267769
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| Compound Synonyms | Allosecurinin, 884-68-4, Virosecurinine, Phyllochrysine, 2-Allosecurinine, 14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, 1857-30-3, 8H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one,9,10,11,11a-tetrahydro-, (6S,11aS,11bS)-, Securinin, NSC107414, NSC107415, NSC107413, (7beta,9beta)securinan-11-one, Securinan-11-one, (2.alpha.)-, Securinan-11-one, (7beta,9beta)-, NSC 107415, Oprea1_546685, CHEMBL1965517, SCHEMBL15426160, Securinan-11-one, (2alpha)-, DTXSID00859919, CHEBI:181210, SWZMSZQQJRKFBP-UHFFFAOYSA-N, HMS1607C11, HMS3373F18, NSC326131, AKOS015960902, NSC 326131, NSC-107415, NSC-326131, AC-12486, DA-70715, NCI60_000177, NCI60_000178, NCI60_000179, XA176463, EN300-295530, F82120, BRD-A08521080-001-01-5, 14-OXA-7-AZATETRACYCLO[6.6.1.0(1),(1)(1).0(2),?]PENTADECA-9,11-DIEN-13-ONE, 14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one, 9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, Benzofurano[7a,7,6-a,b]indolisin-2(1H)-one, 5a,7,8,9,10,10a,10b,11-octahydro-, 1071758-20-7 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZMSZQQJRKFBP-UHFFFAOYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.211 |
| Compound Name | Allosecurinin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Smiles | C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bergia Suffruticosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Commelina Suffruticosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Indigofera Suffruticosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Matricaria Suffruticosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ruellia Suffruticosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Securinega Melanthesoides (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Viola Suffruticosa (Plant) Rel Props:Reference: