Aknadicine
PubChem CID: 442156
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| Compound Synonyms | Aknadicine, C09325, 24148-89-8, (1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, AC1L9CCN, DTXSID10331751, (1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one, CHEBI:2529, DTXCID90964248, Q27105707 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CCCC2(C1)C1CCCCC1CC3 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=COC))[C@][C@]CC6=O)))CCN5)))ccCC6))cccc6O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CCC23CCC4CCCCC4C2(CCN3)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCc4ccccc4C2(CCN3)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTRLYLXLXTXHPM-RBUKOAKNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.167 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.344 |
| Synonyms | aknadicine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC(C)=C(OC)C(C)=O, cO, cOC |
| Compound Name | Aknadicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 345.4 |
| 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 |
| Esol | -2.761149 |
| Inchi | InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1 |
| Smiles | COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O |
| Nring | 4.0 |
| 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 Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279