Summary

IMPPAT Phytochemical identifier: IMPHY000261

Phytochemical name: Barringtogenol E

Synonymous chemical names:
3α,16α,28-trihydroxy-21β,22α-bis(benzoyloxy)-olean-12-en (barringtogenol e), barringtogenol e

External chemical identifiers:
CID:102067269

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Chemical structure information

SMILES:
OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)(C)C)C

InChI:
InChI=1S/C44H58O7/c1-39(2)24-30-29-18-19-32-41(5)22-21-33(46)40(3,4)31(41)20-23-42(32,6)43(29,7)25-34(47)44(30,26-45)36(51-38(49)28-16-12-9-13-17-28)35(39)50-37(48)27-14-10-8-11-15-27/h8-18,30-36,45-47H,19-26H2,1-7H3/t30-,31-,32+,33-,34+,35-,36-,41-,42+,43+,44-/m0/s1

InChIKey:
LIPKTXZLLQVEQO-HBSVFKPZSA-N

DeepSMILES:
OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10OC=O)cccccc6)))))))))OC=O)cccccc6)))))))))C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C3CCC4C5CCCCC5CCC4C3CCC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C4CCC5CCCCC5C4CCC23)C1CC(C)C1CCCCC1)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: Oleanane triterpenoids

NP-Likeness score: 2.401

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Chemical structure download