Ducheside A
PubChem CID: 5316973
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| Compound Synonyms | Ducheside A, 176665-78-4, 6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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, [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3-methoxy-7-(beta-D-xylopyranosyloxy)-, 6,14-dihydroxy-7-methoxy-13-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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, HY-N3787, AKOS032962238, DA-52738, FS-10490, CS-0024214, 3'-O-methyl-ellagic acid-4-O-beta-D-xylopyranoside, 2,8-Dihydroxy-3-methoxy-7-(-D-xylopyranosyloxy)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 3'-O-Methyl-4-O-(-D-xylopyranosyl)ellagic acid, 6,14-DIHYDROXY-7-METHOXY-13-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-2,9-DIOXATETRACYCLO[6.6.2.0?,(1)?.0(1)(1),(1)?]HEXADECA-1(15),4,6,8(16),11,13-HEXAENE-3,10-DIONE |
|---|---|
| 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(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O12 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAXNJGHUQUHOGC-ZDLAQBPYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -4.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.074 |
| Synonyms | ducheside-a |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Ducheside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.3 |
| 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 |
| Esol | -4.0138832 |
| Inchi | InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/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](CO5)O)O)O)O |
| Nring | 5.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all