Summary

IMPPAT Phytochemical identifier: IMPHY004726

Phytochemical name: Sarothamnoside

Synonymous chemical names:
sarothamnoside

External chemical identifiers:
CID:44257279

---

Chemical structure information

SMILES:
OCC1O[C@@H](OCC2(O)CO[C@H]([C@H]2O)Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2OC[C@@](C2O)(O)CO[C@H]2OC(CO)[C@@H](C(C2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C37H46O23/c38-7-20-24(42)26(44)28(46)32(59-20)53-10-36(50)12-55-34(30(36)48)57-15-3-1-14(2-4-15)17-9-52-19-6-16(5-18(40)22(19)23(17)41)58-35-31(49)37(51,13-56-35)11-54-33-29(47)27(45)25(43)21(8-39)60-33/h1-6,9,20-21,24-35,38-40,42-51H,7-8,10-13H2/t20?,21?,24-,25+,26+,27?,28?,29?,30-,31?,32-,33+,34+,35+,36?,37+/m1/s1

InChIKey:
LOSLKNDENQPHQW-MOQNAXLHSA-N

DeepSMILES:
OCCO[C@@H]OCCO)CO[C@H][C@H]5O))Occcccc6))ccoccc6=O))cO)ccc6)O[C@@H]OC[C@@]C5O))O)CO[C@H]OCCO))[C@@H]CC6O))O))O)))))))))))))))))))))))))))))))C[C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc(OC3CC(COC4CCCCO4)CO3)cc2)coc2cc(OC3CC(COC4CCCCO4)CO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCC(OC3CC(COC4CCCCO4)CO3)CC2)COC2CC(OC3CC(COC4CCCCO4)CO3)CCC21

Scaffold Graph level:
CC1C(C2CCC(CC3CCC(CCC4CCCCC4)C3)CC2)CCC2CC(CC3CCC(CCC4CCCCC4)C3)CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.27

---

Chemical structure download