Camelliatannin A
PubChem CID: 16129875
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Camelliatannin A, 138256-93-6, NSC 647312, NSC647312, 19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione, 19-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione, DTXSID601316587, NSC-647312, [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-[heptahydroxy(dioxo)[?]yl]-hexahydroxy-[?]dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 479.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C2CC(C)C3CCCCC3C3CCCC4C3C(C)CC2C4C2CCCC3CCC(C4CCCCC4)CC32)CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6-ccC=O)OC%14CccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O)))))c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCCC(C2OC(O)C3CCCCC3C3CCCC4C3C(O)OC2C4C2CCCC3CCC(C4CCCCC4)OC32)OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Class | Tannins |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Complex tannins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H36O27 |
| Scaffold Graph Node Bond Level | O=C1OCCC(C2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC2C4c2cccc3c2OC(c2ccccc2)CC3)OC(=O)c2ccccc2-c2ccccc21 |
| Inchi Key | VFRPPNXPLILJQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Camelliatannin a, camelliatannin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | Camelliatannin A |
| Kingdom | Organic compounds |
| Exact Mass | 1056.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1056.14 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1056.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Complex tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Reference:ISBN:9788185042145