Azatoxin
PubChem CID: 125383
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| Compound Synonyms | Azatoxin, 129564-92-7, NSC 640737-M, (5R-cis)-5,6,11,11a-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one, 1H,3H-Oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-cis)-, 1H,6H-3-One-5,4,11,11a-tetrahydro-5-(3,5-dimethoxy-4-hydroxyphenyl)oxazolo(3',4'-1,6)pyrido(3,4-b)indole, NSC-640737, NSC 640737, BT2674SA3S, CHEMBL275569, SCHEMBL18793659, DTXSID40926432, (10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one, (5R,11aS)-5,6,11,11a-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 1H,3H-Oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,11aS)-, 5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H,3H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3C4CCCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6O))OC))))[C@H]NC=O)OC[C@@H]5Ccc9[nH]cc5cccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1OCC2CC3C4CCCCC4NC3C(C3CCCCC3)N21 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20N2O5 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3c([nH]c4ccccc34)C(c3ccccc3)N12 |
| Inchi Key | MIXLRUYCYZPSOQ-HXPMCKFVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | azatoxin |
| Esol Class | Moderately soluble |
| Functional Groups | CN1CCOC1=O, cO, cOC, c[nH]c |
| Compound Name | Azatoxin |
| Exact Mass | 380.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.137 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@@H]4N2C(=O)OC4)C5=CC=CC=C5N3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075