Lanceolatin A
PubChem CID: 6442389
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| Compound Synonyms | Lanceolatin A, 41689-78-5, 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenylchromen-4-one, (E)-8-(3-hydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2-phenyl-4H-chromen-4-one, Lanceolatin A (flavonoid), LANCEOLATIN-A, CHEMBL2286769, 8-[(E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2-phenyl-4H-1-benzopyran-4-one, CHEBI:180250, LMPK12110019, AKOS040752402 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6/C=C/CO)C)C)))))occc6=O)))cccccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenylchromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | GWHQUBFEZSVTKH-VAWYXSNFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lanceolatin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, c=O, cOC, coc |
| Compound Name | Lanceolatin A |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+ |
| Smiles | CC(C)(/C=C/C1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Apollinea (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788185042114