Summary

IMPPAT Phytochemical identifier: IMPHY004992

Phytochemical name: Ducheside A

Synonymous chemical names:
ducheside-a

External chemical identifiers:
CID:5316973, ZINC:ZINC000033830865, MolPort-005-944-795

---

Chemical structure information

SMILES:
COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O

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

InChIKey:
VAXNJGHUQUHOGC-ZDLAQBPYSA-N

DeepSMILES:
COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.999

---

Chemical structure download