2-(2,4-dihydroxyphenyl)-8-[(1S,5R,6R)-6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 21721911
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| Compound Synonyms | SCHEMBL8334048 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C(C)C2CCC3CCCCC3C2)C1C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@@H]6cccccc6O)))O))))))C=O)cccccc6O))CCCO6)C)C))))))))))))))))O)))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C(O)C2CCC3OCCCC3C2)C1C1CCCCC1 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-8-[(1S,5R,6R)-6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H44O11 |
| Scaffold Graph Node Bond Level | O=C(c1ccc2c(c1)CCCO2)C1CC=CC(c2cccc3c(=O)cc(-c4ccccc4)oc23)C1c1ccccc1 |
| Inchi Key | UUPCIQMERCEMQB-VJZHPIFNSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | moracenin c |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 2-(2,4-dihydroxyphenyl)-8-[(1S,5R,6R)-6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Exact Mass | 760.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 760.8 |
| 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 |
| Inchi | InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3/t30-,31+,37+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O |
| 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:Reference:ISBN:9788185042114