Aristolactam I
PubChem CID: 96710
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| Compound Synonyms | Aristolactam I, Aristololactam, 13395-02-3, Aristololactam I, Aristolactam, Aristololactum, NSC 87406, CCRIS 1545, BRN 0307971, Aristololactam, Aristolactam, 3G8CFM4T9A, CHEMBL479127, DTXSID60158430, Benzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)-one, 8-methoxy-, 4-27-00-06628 (Beilstein Handbook Reference), NSC-87406, 14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one, 8-Methoxybenzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 8-methoxy-, Aristolactam-I, MFCD00797313, Aristolactam I (Standard), UNII-3G8CFM4T9A, DTXCID8080921, HY-N2013R, HY-N2013, NSC87406, BDBM50306869, AKOS028111118, FA74143, 1ST40389, AC-34507, DA-50698, MS-24190, CS-0018333, 8-methoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one, 8-Methoxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one, 14-METHOXY-3,5-DIOXA-10-AZAPENTACYCLO[9.7.1.0(2),?.0?,(1)?.0(1)(3),(1)?]NONADECA-1(19),2(6),7,11,13(18),14,16-HEPTAEN-9-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3C4CCCC4CC1C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6ccNC=O)cc5c9cOCOc5c9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aristolactams |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3C4OCOC4CC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24941 |
| Iupac Name | 14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT1371 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H11NO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXOKGWUJNGEKBH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -7.667 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.236 |
| Synonyms | aristolactam, aristolactam i, aristololactam, aristololactum |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cNC(c)=O, cOC |
| Compound Name | Aristolactam I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 293.27 |
| 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 | -4.463532690909091 |
| Inchi | InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19) |
| Smiles | COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5 |
| 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 Aristolochia Bracteolata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Fangchi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/24854204 - 6. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aristolochia Rotunda (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788172363130 - 13. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all