Summary

IMPPAT Phytochemical identifier: IMPHY011403

Phytochemical name: [(10R,11R)-10-[(15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyc

Synonymous chemical names:
stachyurin

External chemical identifiers:
CID:101601179

---

Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O

InChI:
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36?/m1/s1

InChIKey:
MMQXBTULXAEKQE-WEXMTHPVSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@H]O)c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CO, cC(=O)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1

---

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: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.057

---

Chemical structure download