[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-5-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID: 21721968
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC(CC(C)CCC2CCCCC2)C(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=COC[C@H]O[C@@H]OcccOC=O)C)))ccc6)occc6=O)))cccccc6))OC=O)C)))))))))))))))[C@@H][C@H][C@@H]6OC=O)C))))OC=O)C))))OC=O)/C=C/cccccc6))OC=O)C)))))))))))))))))/C=C/cccccc6))OC=O)C |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCC(OC(O)CCC2CCCCC2)C(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-5-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H44O20 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 |
| Inchi Key | FGWKTFKOIQMPOK-ANSFNZFPSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 24.0 |
| Synonyms | anisofolin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, c/C=C/C(=O)OC, c=O, cOC(C)=O, cO[C@@H](C)OC, coc |
| Compound Name | [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-5-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate |
| Exact Mass | 976.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 976.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 976.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H44O20/c1-27(52)62-36-15-7-33(8-16-36)11-21-45(59)61-26-44-48(66-31(5)56)49(67-32(6)57)50(71-46(60)22-12-34-9-17-37(18-10-34)63-28(2)53)51(70-44)68-39-23-42(65-30(4)55)47-40(58)25-41(69-43(47)24-39)35-13-19-38(20-14-35)64-29(3)54/h7-25,44,48-51H,26H2,1-6H3/b21-11+,22-12+/t44-,48-,49+,50-,51-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)OC(=O)C)OC3=CC4=C(C(=C3)OC(=O)C)C(=O)C=C(O4)C5=CC=C(C=C5)OC(=O)C)COC(=O)/C=C/C6=CC=C(C=C6)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:ISBN:9788172361792