Aristolactam AII
PubChem CID: 148657
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| Compound Synonyms | Aristolactam AII, 53948-07-5, Aristolactam-aii, Aristolactam A II, Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-, Dibenz[cd,f]indol-4(5H)-one, 2-hydroxy-1-methoxy-, Aristololactam A II, NSC 615450, 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one, AristolactamAII, CCRIS 2996, aristololactam A II, NSC615450, 2-Hydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-one, CHEMBL390368, DTXSID50202234, CHEBI:228316, HY-N2891, AKOS028108588, FS-8607, NSC-615450, DA-69789, CS-0023475, G86794, B0005-476528, 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-11-one, 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.0^{2,7.0^{12,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCCC1C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccO)cccc6cccccc6cc%10NC%13=O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Aristolactams |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H11NO3 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEKAIRFOYPDZNC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -6.447 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.992 |
| Synonyms | aristolactam aii |
| Esol Class | Soluble |
| Functional Groups | cNC(c)=O, cO, cOC |
| Compound Name | Aristolactam AII |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 265.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 265.26 |
| 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 | -4.2298615999999996 |
| Inchi | InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19) |
| Smiles | COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)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 Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hura Crepitans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788172363130 - 15. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all