Chamaechromone
PubChem CID: 12084958
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| Compound Synonyms | Chamaechromone, 93413-00-4, 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one, (+)-3-[1-[Bis(4-hydroxyphenyl)methyl]-2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxy-4H-chromen-4-one, 3-(1,1-Bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl)-5,7-dihydroxy-4H-chromen-4-one, TDA41300, AKOS040760320, DA-51815, MS-29984, HY-133721, CS-0129965, NS00067916, G14334 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C(C(C)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones, Chromones |
| Deep Smiles | Occcccc6))CCccoccc6=O))cO)ccc6)O)))))))))C=O)ccO)cccc6O)))O)))))))cccccc6))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OCC1C(C(O)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O10 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C(c1coc2ccccc2c1=O)C(c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLKLIUIRQAMTAJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.353 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.752 |
| Synonyms | chamaechromone |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, coc |
| Compound Name | Chamaechromone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.908475200000002 |
| Inchi | InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H |
| Smiles | C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=CC(=CC(=C4C3=O)O)O)C(=O)C5=C(C=C(C=C5O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:ISBN:9788185042114