Summary

IMPPAT Phytochemical identifier: IMPHY007524

Phytochemical name: Leiocarposide

Synonymous chemical names:
leiocarposide

External chemical identifiers:
CID:156073, ChEBI:6403, ZINC:ZINC000004098873

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1

InChIKey:
WQQJTVODGXZMHF-WRXRYXBBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6COC=O)ccO)cccc6OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1OC1CCCCO1)c1cccc(OC2CCCCO2)c1

Scaffold Graph/Node level:
OC(OCC1CCCCC1OC1CCCCO1)C1CCCC(OC2CCCCO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1CC1CCCCC1)C1CCCC(CC2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.879

---

Chemical structure download