Summary

IMPPAT Phytochemical identifier: IMPHY006886

Phytochemical name: MomordicosideB

Synonymous chemical names:
momordicoside b

External chemical identifiers:
CID:101136501

---

Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(C)CC[C@]4([C@]5(C)CC[C@@H]4[C@H](C([C@@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)C(C([C@@H]2O[C@@H]2OC[C@H](C(C2O)O)O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3/t20-,21-,23+,24-,25?,26?,27-,28+,29?,30?,31-,32?,33?,34+,35?,36?,37?,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1

InChIKey:
MOWDSRSBTXORLO-PTDWQRNOSA-N

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]O[C@H]CC[C@H]C=CC[C@@H][C@@]6C)CC[C@][C@]6C)CC[C@@H]5[C@H]C[C@@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))CC[C@@H]6O[C@@H]OC[C@H]CC6O))O))O)))))))O))O)))))))CC[C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2OC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 2.561

---

Chemical structure download