Litebamine
PubChem CID: 196885
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| Compound Synonyms | Litebamine, 137031-56-2, 9,11-dimethoxy-2-methyl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol, CHEMBL453173, DTXSID30160040, CHEBI:178482, BDBM50250432, 1,2,3,4-Tetrahydro-9,11-dimethoxy-2-methylnaphth[2,1-f]isoquinoline-8,12-diol, 9CI, 9,11-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphtho[2,1-f]isoquinoline-8,12-diol, 9,11-dimethoxy-2-methyl-3,4-dihydro-1H-naphtho[2,1-]isoquinoline-8,12-diol, 9,13-dimethoxy-5-methyl-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1,7,9,11,13,15,17-heptaene-8,14-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccO)cCNC)CCc6cc%10cccOC))ccc6cc%10))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Description | Alkaloid from Litsea cubeba (mountain pepper). Litebamine is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCNCC3CCC21 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, n.a. |
| Iupac Name | 9,11-dimethoxy-2-methyl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Phenanthrols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1c3c(ccc12)CNCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOWFEPGZJDCIKG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -5.884 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.431 |
| Synonyms | 1,2,3,4-Tetrahydro-9,11-dimethoxy-2-methylnaphth[2,1-f]isoquinoline-8,12-diol, 9CI, 1,2,3,4-Tetrahydro-9,11-dimethoxy-2-methylnaphth[2,1-F]isoquinoline-8,12-diol, 9ci, Litebamine, litebamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Litebamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.4442242 |
| Inchi | InChI=1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3 |
| Smiles | CN1CCC2=C3C=CC4=CC(=C(C=C4C3=C(C(=C2C1)O)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenanthrols |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all