Oxostephanine
PubChem CID: 343547
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| Compound Synonyms | oxostephanine, 15-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, 15-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, NSC383228, CHEMBL521933, SCHEMBL25194631, NSC-383228, 58262-58-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccccc-cccC=O)c%106))nccc6ccc%10OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H11NO4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPWGRUBQQWPQKG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.266 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.879 |
| Synonyms | oxostephanine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cOC, cnc |
| Compound Name | Oxostephanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 305.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.298374408695653 |
| Inchi | InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3 |
| Smiles | COC1=CC=CC2=C1C(=O)C3=NC=CC4=CC5=C(C2=C43)OCO5 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polyalthia Suberosa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Sesuvium Portulacastrum (Plant) Rel Props:Source_db:npass_chem_all