Hernandonine
PubChem CID: 500428
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| Compound Synonyms | Hernandonine, 28314-78-5, 8H-Bis(1,3)benzodioxolo(6,5,4-de:4',5'-g)quinolin-8-one, 11H-bis[1,3]benzodioxolo[6,5,4-de:4',5'-g]quinolin-11-one, 11H-(1,3)Benzodioxolo(6,5,4-de)-1,3-benzodioxolo(4,5-g)quinolin-11-one, 11H-[1,3]Benzodioxolo[6,5,4-de]-1,3-benzodioxolo[4,5-g]quinolin-11-one, CHEBI:66011, DTXSID90182561, 4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,12,14,16,18(22)-octaen-11-one, Q27134515 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC3CC4CCCC4C(C32)C2C3CCCC3CCC12 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | O=Ccccccc6-ccc%10nccc6ccc%10OCO5))))))))))))))OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CCC3OCOC3C2C2C3OCOC3CC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,12,14,16,18(22)-octaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H9NO5 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2-c2c4c(cc5ccnc1c25)OCO4)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHFWZNALDDSHFJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.835 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.71 |
| Synonyms | hernandonine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=O, cnc |
| Compound Name | Hernandonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 319.3 |
| 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 | -4.328819733333334 |
| Inchi | InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2 |
| Smiles | C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6 |
| Nring | 6.0 |
| 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 Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Hernandia Ovigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hernandia Peltata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lindera Glauca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lindera Iana (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lindera Neesiana (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Lindera Pulcherrima (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Reference: