Guavin B
PubChem CID: 175616
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| Compound Synonyms | Guavin B, 94530-90-2, (11R,12R,13S)-13-(4-Benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione, DTXSID20915460, CHEBI:178153, (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, cyclic 4',6'-ester with (4-beta-D-glucopyranosyloxy)-2,6-(dihydroxyphenyl)phenylmethanone, stereoisomer, 13-(4-Benzoyl-3,5-dihydroxyphenoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(CC3CCC(C(C)C4CCCCC4)CC3)CCC2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H][C@H]OcccO)ccc6)O))C=O)cccccc6))))))))))))OCC[C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(OC3CCC(C(O)C4CCCCC4)CC3)CCC2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11R,12R,13S)-13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H26O17 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1ccc(OC2CCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OCC3O2)cc1 |
| Inchi Key | RPZNIDVYYGUDPA-JRFUOTGDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | guavin b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Guavin B |
| Exact Mass | 694.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.117 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 694.5 |
| 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/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2/t19?,28-,29-,30?,33-/m1/s1 |
| Smiles | C1C2C([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)C4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
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