8-[(6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenoxy)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one
PubChem CID: 5319885
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(CC2CCCCC2)C1C(C)C1CCCCC1 |
| Np Classifier Class | Chalcones, Flavones |
| Deep Smiles | Occcccc6)O))C=O)[C@H]CCC=CC6ccO)cccc6occccccc6O)))O)))))cc6=O))CCCO)C)C)))))))))))))))C)))Occcccc6O)))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(OC2CCCCC2)C1C(O)C1CCCCC1 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenoxy)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H38O12 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(Oc2ccccc2)CC=CC1c1cccc2c(=O)cc(-c3ccccc3)oc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSPUWRUQGRGZBT-HKGLQOOCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.416 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.913 |
| Synonyms | moracenin d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 8-[(6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenoxy)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 710.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.49079993846154 |
| Inchi | InChI=1S/C40H38O12/c1-19-14-27(35(37(49)23-7-4-20(41)16-29(23)45)33(15-19)51-32-11-6-22(43)18-31(32)47)34-28(44)10-9-25-36(48)26(12-13-40(2,3)50)38(52-39(25)34)24-8-5-21(42)17-30(24)46/h4-11,14,16-18,27,33,35,41-47,50H,12-13,15H2,1-3H3/t27?,33?,35-/m1/s1 |
| Smiles | CC1=CC([C@H](C(C1)OC2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC5=C4OC(=C(C5=O)CCC(C)(C)O)C6=C(C=C(C=C6)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients