Plicadin
PubChem CID: 10980538
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| Compound Synonyms | Plicadin, 137551-37-2, BH5TRC6URK, DTXSID501029563, Q7204947, 2H,6H-Benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one, 9-hydroxy-2,2-dimethyl-, 9-Hydroxy-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6-one, 9-Hydroxy-2,2-dimethyl-2H,6H-benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan, Isoflavanones |
| Deep Smiles | Occcccc6)occ5c=O)occ6cccc6C=CCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2C3CCCOC3CCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,14(19),15,20-octaen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H14O5 |
| Scaffold Graph Node Bond Level | O=c1oc2c3c(ccc2c2oc4ccccc4c12)OCC=C3 |
| Inchi Key | SPBFWPDNBGDCCJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | plicadin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Plicadin |
| Exact Mass | 334.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.3 |
| 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 |
| Inchi | InChI=1S/C20H14O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,21H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C4=C3OC5=C4C=CC(=C5)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Plicatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145