6,14-dihydroxy-7-methoxy-13-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
PubChem CID: 5316974
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(CC3CCCC3)CC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]O[C@@H][C@@H][C@H]5O))O))O))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCO3)CC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6,14-dihydroxy-7-methoxy-13-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H14O12 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCO3)cc3c(=O)oc4cccc1c4c23 |
| Inchi Key | NKEMTKOCZMOURK-QLMQOPPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ducheside-b |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@H]1CC[C@@H](O)O1, coc |
| Compound Name | 6,14-dihydroxy-7-methoxy-13-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Exact Mass | 434.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.049 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H14O12/c1-27-13-6(20)2-4-9-8-5(17(25)30-15(9)13)3-7(10(21)14(8)29-16(4)24)28-19-12(23)11(22)18(26)31-19/h2-3,11-12,18-23,26H,1H3/t11-,12-,18+,19-/m1/s1 |
| Smiles | COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@H](O5)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Duchesnea Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279