Anisofolin A
PubChem CID: 21721971
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| Compound Synonyms | Anisofolin A, 83529-71-9, [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3R,4S,5R,6S)-3,5-dihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, HY-N2876, AKOS040761358, FS-9081, CS-0023455, 4H-1-Benzopyran-4-one, 7-[[3,6-bis-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]--D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, (E,E)4H-1-enzopyran-4-ne, 7-[3,6-is--(2E)-3-(4-ydroxyphenyl)-1-xo-2-ropen-1-l]---lucopyranosyl]xy]-5-ydroxy-2-(4-ydroxyphenyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))OC=O)/C=C/cccccc6))O))))))))))O)))))))/C=C/cccccc6))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)CC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H32O14 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)CC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 |
| Inchi Key | LHMKSPOTCLVAKR-AVMIHGAISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | anisofolin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Anisofolin A |
| Exact Mass | 724.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 724.7 |
| 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/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38+,39-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O |
| 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; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17015972