Gemin D
PubChem CID: 471119
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| Compound Synonyms | Gemin D, 84744-46-7, [1-(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-hydroxy-3-oxopropyl] 3,4,5-trihydroxybenzoate, D-Glucose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), (1-(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-hydroxy-3-oxopropyl) 3,4,5-trihydroxybenzoate, D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 3-(3,4,5-trihydroxybenzoate), DTXSID701005046, [1-[heptahydroxy(dioxo)[?]yl]-2-hydroxy-3-oxo-propyl] 3,4,5-trihydroxybenzoate, 1-(1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl)-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(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-hydroxy-3-oxopropyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22O18 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKVYZLLWKHGKMT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1851851851851851 |
| Logs | -2.685 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.099 |
| Synonyms | gemin d |
| Esol Class | Soluble |
| Functional Groups | CC=O, CO, cC(=O)OC, cO |
| Compound Name | Gemin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.5287210000000035 |
| Inchi | InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2 |
| Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| Nring | 4.0 |
| 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
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Alba (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schima Wallichii (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788185042145