Summary

IMPPAT Phytochemical identifier: IMPHY008506

Phytochemical name: Melongoside K

Synonymous chemical names:
melongoside k

External chemical identifiers:
CID:131752992

---

Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3

InChIKey:
AENUWGNJANYUDQ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3C(CC4CCCCC4)CCCC3CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)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: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.143

---

Chemical structure download