Licoagrodin
PubChem CID: 637141
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| Compound Synonyms | Licoagrodin, (1R,9R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one, beta-D-glucopyranoside, 2-methyl-4-oxo-4H-pyran-3-yl, 6-(4-carboxy-3-hydroxy-3-methylbutanoate), rel-(5aR,5bS,10aR,15bR,16aS)-2,8,13-trihydroxy-16a-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,12-bis(3-methylbut-2-en-1-yl)-5a,16a-dihydro-5H,5bH-[1]benzofuro[2,3-b]chromeno[3',2':4,5]furo[2,3-c]ch, (1R,9R,17S,18R,27S)-5,13,23-trihydroxy-27-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo(15.11.0.01,9.02,7.011,16.018,27.020,25)octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one, rel-(5aR,5bS,10aR,15bR,16aS)-2,8,13-trihydroxy-16a-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3,12-bis(3-methylbut-2-en-1-yl)-5a,16a-dihydro-5H,5bH-(1)benzofuro(2,3-b)chromeno(3',2':4,5)furo(2,3-c)ch, CHEMBL2437368, CHEBI:172812, BDBM50441635, 325144-66-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2(C3CCCCC3)CC34C(CC5CCCCC5C3C12)CC1CCCCC14 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | CC=CCcccccc6O))))[C@]OcccO)ccc6C=O)[C@H]%10[C@@H][C@]O%13)[C@H]Occ6cccc6)O)))))))Occ5cccc6CC=CC)C)))))O))))))))))))))CC=CC)C)))))))))))))))C |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2(C3CCCCC3)OC34C(OC5CCCCC5C3C12)OC1CCCCC14 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H44O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2(c3ccccc3)OC34c5ccccc5OC3Oc3ccccc3C4C12 |
| Inchi Key | IUNNUKJWKPJUCQ-AHJAKLPMSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | licoagrodin, licoagrodin(biflavonoids) |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cO[C@@](c)(C)OC, cO[C@H](C)Oc |
| Compound Name | Licoagrodin |
| Exact Mass | 728.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 728.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-,43-,44+,45-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)O[C@]3([C@@H](C2=O)[C@H]4C5=C(C=C(C=C5)O)O[C@H]6[C@]4(O3)C7=C(O6)C(=C(C=C7)O)CC=C(C)C)C8=CC(=C(C=C8)O)CC=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11140606