Lonchocarpenin
PubChem CID: 54699185
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| Compound Synonyms | Lonchocarpenin, 22263-56-5, 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one, CHEBI:6521, DTXSID90716022, LMPK12160024, Q27107227 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccC=CCOc6ccc%10cO)ccccccc6))OC))))))c=O)o6))))))CC=CC)C)))))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O6 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 |
| Inchi Key | CCYKXDPVYWRNMH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lonchocarpenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Lonchocarpenin |
| Exact Mass | 448.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.5 |
| 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 |
| Inchi | InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Reference:ISBN:9788172360481