Piscidanone
PubChem CID: 5481229
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| Compound Synonyms | Piscidanone, 140447-85-4, 5,7,4'-Trihydroxy-5'-methoxy-6'',6''-dimethylpyrano(2'',3'':3',2')isoflavone, DTXSID90161396, C21H18O7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCC2CCCCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O))OCC=C6))C)C)))))ccoccc6=O))cO)ccc6)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OCC1C1CCCC2OCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(8-hydroxy-7-methoxy-2,2-dimethylchromen-5-yl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2cccc3c2C=CCO3)coc2ccccc12 |
| Inchi Key | WHEMTMQWUKJLIV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | piscidanone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Piscidanone |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| 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/C21H18O7/c1-21(2)5-4-11-12(8-16(26-3)19(25)20(11)28-21)13-9-27-15-7-10(22)6-14(23)17(15)18(13)24/h4-9,22-23,25H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C(=C(C=C2C3=COC4=CC(=CC(=C4C3=O)O)O)OC)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 Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461