Summary

IMPPAT Phytochemical identifier: IMPHY008968

Phytochemical name: Pescaproside A

Synonymous chemical names:
pescaproside a

External chemical identifiers:
CID:21575465, ChEMBL:CHEMBL510033

---

Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@H](O[C@H](CCCCCCCCCC(=O)OC)CCCCC)O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1

InChIKey:
MHVINGJQHVKKSE-RVBJTDSWSA-N

DeepSMILES:
CCCCCCCCCCCC=O)O[C@H][C@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H][C@H]O[C@H]CCCCCCCCCC=O)OC))))))))))))CCCCC)))))))O[C@@H][C@@H][C@@H]6O))O))C)))))))))))O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1

---

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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 0.814

---

Chemical structure download