Summary

IMPPAT Phytochemical identifier: IMPHY006825

Phytochemical name: melianin B

Synonymous chemical names:
melianin b

External chemical identifiers:
CID:15427646

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)C1COC([C@H]([C@@H](C1)O)O)(C)C)(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)OC(=O)c1ccccc1

InChI:
InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26?,27-,28+,30-,31-,32+,33+,34-,35-,39-,40-,41-/m0/s1

InChIKey:
LCWARTZNQSKAAQ-VBAOANQZSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))CCOC[C@H][C@@H]C7)O))O))C)C)))))))))))C)[C@@H]OC=O)C)))C[C@H]C6C)C))OC=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(CCC3C4=CCC(C5CCCCOC5)C4CCC32)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(CCC3C2CCC2C(C4CCCCOC4)CCC23)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C2CCC2C(C4CCCCCC4)CCC23)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids

NP-Likeness score: 2.603

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Chemical structure download